[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid

C16H11Cl2N3O3 — CID 122636402

IUPAC[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid
SMILESO=C(O)NC1N=C(c2ccc(Cl)cc2)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C16H11Cl2N3O3/c17-9-6-4-8(5-7-9)12-10-2-1-3-11(18)13(10)20-15(22)14(19-12)21-16(23)24/h1-7,14,21H,(H,20,22)(H,23,24)
InChIKeyAVHXNGCLIIRGKS-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.38
Rot. Bonds2

About [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid

[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid (PubChem CID 122636402) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid
PubChem CID122636402
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Name[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid
SMILESO=C(O)NC1N=C(c2ccc(Cl)cc2)c2cccc(Cl)c2NC1=O
InChIInChI=1S/C16H11Cl2N3O3/c17-9-6-4-8(5-7-9)12-10-2-1-3-11(18)13(10)20-15(22)14(19-12)21-16(23)24/h1-7,14,21H,(H,20,22)(H,23,24)
InChIKeyAVHXNGCLIIRGKS-UHFFFAOYSA-N
XLogP3.38
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamic acid
CID 122636408
(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66550684
N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 140636625
N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592844
3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
CID 90083204
(2S,3R)-N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3-difluorobutyl)-3-[(E)-3,3,3-trifluoroprop-1-enyl]butanediamide
CID 154445028
N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane
CID 144592815
N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 140684221
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3H-pyrrol-3-yl)propanamide
CID 155136240
N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 140636635
N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 123648842

Frequently Asked Questions

What is the IUPAC name of [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid?
The IUPAC name of [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid (CID 122636402) is [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid.
What is the SMILES notation for [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid?
The canonical SMILES for [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid is O=C(O)NC1N=C(c2ccc(Cl)cc2)c2cccc(Cl)c2NC1=O.
What is the InChIKey of [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid?
The InChIKey is AVHXNGCLIIRGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c17-9-6-4-8(5-7-9)12-10-2-1-3-11(18)13(10)20-15(22)14(19-12)21-16(23)24/h1-7,14,21H,(H,20,22)(H,23,24).
What are the key properties of [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid?
[9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid has a molecular weight of 364.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-chloro-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamic acid is sourced from PubChem (CID 122636402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).