7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C21H15Cl2N3O — CID 11718187

IUPAC7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Nc1ccccc1Cl
InChIInChI=1S/C21H15Cl2N3O/c22-14-10-11-17-15(12-14)19(13-6-2-1-3-7-13)26-20(21(27)25-17)24-18-9-5-4-8-16(18)23/h1-12,20,24H,(H,25,27)
InChIKeyXSHLQIBGLHTXEX-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.22
Rot. Bonds3

About 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 11718187) has the molecular formula C21H15Cl2N3O and a molecular weight of 396.28 g/mol. Its IUPAC name is 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID11718187
Molecular FormulaC21H15Cl2N3O
Molecular Weight396.28 g/mol
Exact Mass395.06
IUPAC Name7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Nc1ccccc1Cl
InChIInChI=1S/C21H15Cl2N3O/c22-14-10-11-17-15(12-14)19(13-6-2-1-3-7-13)26-20(21(27)25-17)24-18-9-5-4-8-16(18)23/h1-12,20,24H,(H,25,27)
InChIKeyXSHLQIBGLHTXEX-UHFFFAOYSA-N
XLogP5.22
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
7-chloro-3-(2-hydroxyphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 67789785
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
2-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-N'-methyl-N-phenyl-N'-prop-1-en-2-ylacetohydrazide
CID 142971813
4-[[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
CID 644114
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
potassium;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;hydride
CID 175366173
acetic acid;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23617880

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 11718187) is 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1Nc1ccccc1Cl.
What is the InChIKey of 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XSHLQIBGLHTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O/c22-14-10-11-17-15(12-14)19(13-6-2-1-3-7-13)26-20(21(27)25-17)24-18-9-5-4-8-16(18)23/h1-12,20,24H,(H,25,27).
What are the key properties of 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 396.28 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-chloroanilino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11718187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).