3-bromo-N'-[(E)-(4-methoxy-3-{[(1S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}phenyl)methylidene]benzohydrazide

Update Time: 2025-04-25 16:57:08

	Common Name	3-bromo-N'-[(E)-(4-methoxy-3-{[(1S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}phenyl)methylidene]benzohydrazide	English Name	3-bromo-N'-[(E)-(4-methoxy-3-{[(1S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}phenyl)methylidene]benzohydrazide
	CAS NO.	N/A	Molecular Weight	535.4
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₂₇BrN₄O₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	3-bromo-N'-[(E)-(4-methoxy-3-{[(1S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}phenyl)methylidene]benzohydrazide

Molecular Formula	C27H27BrN4O3
Molecular Weight	535.4
Exact Mass	534.12665
LogP	3.70
Standard SMILES	COc1ccc(C=NNC(=O)c2cccc(Br)c2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
Canonical SMILES	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)Br)CN3CC4CC(C3)C5=CC=CC(=O)N5C4
Isomeric SMILES	COC1=C(C=C(C=C1)/C=N/NC(=O)C2=CC(=CC=C2)Br)CN3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4
Standard InChI Identifier	InChI=1S/C27H27BrN4O3/c1-35-25-9-8-18(13-29-30-27(34)20-4-2-5-23(28)12-20)10-22(25)17-31-14-19-11-21(16-31)24-6-3-7-26(33)32(24)15-19/h2-10,12-13,19,21H,11,14-17H2,1H3,(H,30,34)/b29-13+/t19-,21+/m1/s1
Standard InChI Key	GUZNBJVWGXUUJC-DUCTYMQBSA-N
Compound Complexity	890.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：1 Rotatable Bond Count：6 Heavy Atom Count：35 Total Chiral Atom Count：2 Defined Chiral Atom Count：2 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：534.12665