7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one

C15H13ClN2O — CID 154101048

IUPAC7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
SMILESO=C1CNc2ccc(Cl)cc2C(c2ccccc2)N1
InChIInChI=1S/C15H13ClN2O/c16-11-6-7-13-12(8-11)15(18-14(19)9-17-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChIKeyPYDAGZCBSZIASX-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.97
Rot. Bonds1

About 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one

7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one (PubChem CID 154101048) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
PubChem CID154101048
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
SMILESO=C1CNc2ccc(Cl)cc2C(c2ccccc2)N1
InChIInChI=1S/C15H13ClN2O/c16-11-6-7-13-12(8-11)15(18-14(19)9-17-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19)
InChIKeyPYDAGZCBSZIASX-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
(2S,4S)-6-chloro-2-(1H-indol-3-yl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
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2,2-dibenzyl-6-chloro-4-phenyl-3,4-dihydro-1H-quinazoline
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6-chloro-2-methyl-2-(4-methylphenyl)-4-phenyl-3,4-dihydro-1H-quinazoline
CID 15566234
(3aS,4R,9bS)-8-chloro-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 10541164
6-chloro-4-(2-chlorophenyl)-3-methylidene-2,4-dihydro-1H-quinoline
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CID 125481104
9-chloro-1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,2-d][1]benzazepine
CID 171725247
7-chloro-5-phenyl-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinazoline-1-thione
CID 136735908
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The IUPAC name of 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one (CID 154101048) is 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one is O=C1CNc2ccc(Cl)cc2C(c2ccccc2)N1.
What is the InChIKey of 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The InChIKey is PYDAGZCBSZIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c16-11-6-7-13-12(8-11)15(18-14(19)9-17-13)10-4-2-1-3-5-10/h1-8,15,17H,9H2,(H,18,19).
What are the key properties of 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one has a molecular weight of 272.74 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 154101048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).