3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H25ClN4O5 — CID 135554477

IUPAC3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCOc1ccc2c(c1)C(N1CC[NH+](C)CC1)=Nc1cc(Cl)ccc1N2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H21ClN4O.C4H4O4/c1-23-7-9-24(10-8-23)19-15-12-14(25-2)4-6-16(15)21-17-5-3-13(20)11-18(17)22-19;5-3(6)1-2-4(7)8/h3-6,11-12,21H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWVPCBQATNKONDJ-BTJKTKAUSA-N
MW472.93 g/mol
LogP0.69
Rot. Bonds3

About 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate

3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 135554477) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID135554477
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCOc1ccc2c(c1)C(N1CC[NH+](C)CC1)=Nc1cc(Cl)ccc1N2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H21ClN4O.C4H4O4/c1-23-7-9-24(10-8-23)19-15-12-14(25-2)4-6-16(15)21-17-5-3-13(20)11-18(17)22-19;5-3(6)1-2-4(7)8/h3-6,11-12,21H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWVPCBQATNKONDJ-BTJKTKAUSA-N
XLogP0.69
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 135554477) is 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate is COc1ccc2c(c1)C(N1CC[NH+](C)CC1)=Nc1cc(Cl)ccc1N2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is WVPCBQATNKONDJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H21ClN4O.C4H4O4/c1-23-7-9-24(10-8-23)19-15-12-14(25-2)4-6-16(15)21-17-5-3-13(20)11-18(17)22-19;5-3(6)1-2-4(7)8/h3-6,11-12,21H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate?
3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 472.93 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-methoxy-6-(4-methylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 135554477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).