N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide

C25H17ClN4O3 — CID 22099721

IUPACN-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccccc3Oc3ccccc32)cn1)c1cccnc1Cl
InChIInChI=1S/C25H17ClN4O3/c26-23-18(7-5-13-27-23)24(31)29-22-12-11-16(14-28-22)25(32)30-15-17-6-1-3-9-20(17)33-21-10-4-2-8-19(21)30/h1-14H,15H2,(H,28,29,31)
InChIKeyVBRYHASWWRZOIC-UHFFFAOYSA-N
MW456.89 g/mol
LogP5.34
Rot. Bonds3

About N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide

N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide (PubChem CID 22099721) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
PubChem CID22099721
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC NameN-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3ccccc3Oc3ccccc32)cn1)c1cccnc1Cl
InChIInChI=1S/C25H17ClN4O3/c26-23-18(7-5-13-27-23)24(31)29-22-12-11-16(14-28-22)25(32)30-15-17-6-1-3-9-20(17)33-21-10-4-2-8-19(21)30/h1-14H,15H2,(H,28,29,31)
InChIKeyVBRYHASWWRZOIC-UHFFFAOYSA-N
XLogP5.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.89
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]pyridine-3-carboxamide
CID 22099633
N-[5-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-hydroxybenzamide
CID 149150179
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide
CID 22099571
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylfuran-3-carboxamide
CID 22099746
N-[5-(4,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide
CID 21462557
N-[5-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-pyridin-4-ylbenzamide
CID 22099803
N-[5-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
CID 22099762
N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
CID 22099547
2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide
CID 22100018
N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
CID 67624740
N-[5-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-pyridinyl]-2,3-dimethylbenzamide
CID 139690677
5-chloro-2-fluoro-N-[5-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)-2-pyridinyl]benzamide
CID 19699094

Frequently Asked Questions

What is the IUPAC name of N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide (CID 22099721) is N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide is O=C(Nc1ccc(C(=O)N2Cc3ccccc3Oc3ccccc32)cn1)c1cccnc1Cl.
What is the InChIKey of N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide?
The InChIKey is VBRYHASWWRZOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-23-18(7-5-13-27-23)24(31)29-22-12-11-16(14-28-22)25(32)30-15-17-6-1-3-9-20(17)33-21-10-4-2-8-19(21)30/h1-14H,15H2,(H,28,29,31).
What are the key properties of N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide?
N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide has a molecular weight of 456.89 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 22099721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).