4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide

C21H18BrClN6O3 — CID 59773539

IUPAC4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide
SMILESCN1C(=O)C(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)CCc2ncccc21
InChIInChI=1S/C21H18BrClN6O3/c1-29-15-7-4-10-24-13(15)8-9-14(21(29)32)25-20(31)17-16(22)18(28-27-17)26-19(30)11-5-2-3-6-12(11)23/h2-7,10,14H,8-9H2,1H3,(H,25,31)(H2,26,27,28,30)
InChIKeyWXYWFELSTIEDKM-UHFFFAOYSA-N
MW517.77 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide (PubChem CID 59773539) has the molecular formula C21H18BrClN6O3 and a molecular weight of 517.77 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide
PubChem CID59773539
Molecular FormulaC21H18BrClN6O3
Molecular Weight517.77 g/mol
Exact Mass516.03
IUPAC Name4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide
SMILESCN1C(=O)C(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)CCc2ncccc21
InChIInChI=1S/C21H18BrClN6O3/c1-29-15-7-4-10-24-13(15)8-9-14(21(29)32)25-20(31)17-16(22)18(28-27-17)26-19(30)11-5-2-3-6-12(11)23/h2-7,10,14H,8-9H2,1H3,(H,25,31)(H2,26,27,28,30)
InChIKeyWXYWFELSTIEDKM-UHFFFAOYSA-N
XLogP3.18
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.77
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide (CID 59773539) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide is CN1C(=O)C(NC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)CCc2ncccc21.
What is the InChIKey of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is WXYWFELSTIEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN6O3/c1-29-15-7-4-10-24-13(15)8-9-14(21(29)32)25-20(31)17-16(22)18(28-27-17)26-19(30)11-5-2-3-6-12(11)23/h2-7,10,14H,8-9H2,1H3,(H,25,31)(H2,26,27,28,30).
What are the key properties of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide?
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 517.77 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-(5-methyl-6-oxo-8,9-dihydro-7H-pyrido[3,2-b]azepin-7-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59773539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).