4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H12ClN3O2 — CID 65365429

IUPAC4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(Cl)n2)Cc2ccccc2N1
InChIInChI=1S/C15H12ClN3O2/c16-13-7-3-6-12(17-13)15(21)19-8-10-4-1-2-5-11(10)18-14(20)9-19/h1-7H,8-9H2,(H,18,20)
InChIKeyRATKJGIQHIJXPM-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.33
Rot. Bonds1

About 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365429) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365429
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cccc(Cl)n2)Cc2ccccc2N1
InChIInChI=1S/C15H12ClN3O2/c16-13-7-3-6-12(17-13)15(21)19-8-10-4-1-2-5-11(10)18-14(20)9-19/h1-7H,8-9H2,(H,18,20)
InChIKeyRATKJGIQHIJXPM-UHFFFAOYSA-N
XLogP2.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(4-chlorophenyl)methyl]-N-methylquinoline-2-carboxamide
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4-chloro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]pyridine-2-carboxamide
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CID 49837954

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365429) is 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cccc(Cl)n2)Cc2ccccc2N1.
What is the InChIKey of 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is RATKJGIQHIJXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-13-7-3-6-12(17-13)15(21)19-8-10-4-1-2-5-11(10)18-14(20)9-19/h1-7H,8-9H2,(H,18,20).
What are the key properties of 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 301.73 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyridine-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).