2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide

C23H19ClN4O2 — CID 14208268

IUPAC2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
SMILESCN1C(=O)C(NC(=O)c2ccc(Cl)cc2N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19ClN4O2/c1-28-19-10-6-5-9-17(19)20(14-7-3-2-4-8-14)26-21(23(28)30)27-22(29)16-12-11-15(24)13-18(16)25/h2-13,21H,25H2,1H3,(H,27,29)
InChIKeyDBUXURPFXJQWFU-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.49
Rot. Bonds3

About 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide

2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide (PubChem CID 14208268) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
PubChem CID14208268
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
SMILESCN1C(=O)C(NC(=O)c2ccc(Cl)cc2N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19ClN4O2/c1-28-19-10-6-5-9-17(19)20(14-7-3-2-4-8-14)26-21(23(28)30)27-22(29)16-12-11-15(24)13-18(16)25/h2-13,21H,25H2,1H3,(H,27,29)
InChIKeyDBUXURPFXJQWFU-UHFFFAOYSA-N
XLogP3.49
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide?
The IUPAC name of 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide (CID 14208268) is 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide.
What is the SMILES notation for 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide?
The canonical SMILES for 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide is CN1C(=O)C(NC(=O)c2ccc(Cl)cc2N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide?
The InChIKey is DBUXURPFXJQWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-28-19-10-6-5-9-17(19)20(14-7-3-2-4-8-14)26-21(23(28)30)27-22(29)16-12-11-15(24)13-18(16)25/h2-13,21H,25H2,1H3,(H,27,29).
What are the key properties of 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide?
2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide has a molecular weight of 418.88 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide is sourced from PubChem (CID 14208268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).