(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid

C19H17ClN4O2 — CID 21441634

IUPAC(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid
SMILESCC/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)C(=O)O
InChIInChI=1S/C19H17ClN4O2/c1-2-15(19(25)26)23-24-17-11-21-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)22-17/h3-10H,2,11H2,1H3,(H,22,24)(H,25,26)/b23-15-
InChIKeyRQPJQWJGFPUTJR-HAHDFKILSA-N
MW368.82 g/mol
LogP3.66
Rot. Bonds4

About (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid

(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid (PubChem CID 21441634) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid
PubChem CID21441634
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid
SMILESCC/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)C(=O)O
InChIInChI=1S/C19H17ClN4O2/c1-2-15(19(25)26)23-24-17-11-21-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)22-17/h3-10H,2,11H2,1H3,(H,22,24)(H,25,26)/b23-15-
InChIKeyRQPJQWJGFPUTJR-HAHDFKILSA-N
XLogP3.66
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid?
The IUPAC name of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid (CID 21441634) is (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid is CC/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1)C(=O)O.
What is the InChIKey of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid?
The InChIKey is RQPJQWJGFPUTJR-HAHDFKILSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-2-15(19(25)26)23-24-17-11-21-18(12-6-4-3-5-7-12)14-10-13(20)8-9-16(14)22-17/h3-10H,2,11H2,1H3,(H,22,24)(H,25,26)/b23-15-.
What are the key properties of (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid?
(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid has a molecular weight of 368.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoic acid is sourced from PubChem (CID 21441634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).