7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C29H28Cl2FN3O4S — CID 166345119

IUPAC7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(=O)Nc4ccc(Cl)cc4C3c3ccccc3F)c2)C1
InChIInChI=1S/C29H28Cl2FN3O4S/c1-17-11-18(2)15-34(14-17)40(38,39)20-8-9-24(31)22(13-20)29(37)35-16-27(36)33-26-10-7-19(30)12-23(26)28(35)21-5-3-4-6-25(21)32/h3-10,12-13,17-18,28H,11,14-16H2,1-2H3,(H,33,36)
InChIKeyJUIGUNSRHMWTQF-UHFFFAOYSA-N
MW604.53 g/mol
LogP5.98
Rot. Bonds4

About 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 166345119) has the molecular formula C29H28Cl2FN3O4S and a molecular weight of 604.53 g/mol. Its IUPAC name is 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID166345119
Molecular FormulaC29H28Cl2FN3O4S
Molecular Weight604.53 g/mol
Exact Mass603.12
IUPAC Name7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(=O)Nc4ccc(Cl)cc4C3c3ccccc3F)c2)C1
InChIInChI=1S/C29H28Cl2FN3O4S/c1-17-11-18(2)15-34(14-17)40(38,39)20-8-9-24(31)22(13-20)29(37)35-16-27(36)33-26-10-7-19(30)12-23(26)28(35)21-5-3-4-6-25(21)32/h3-10,12-13,17-18,28H,11,14-16H2,1-2H3,(H,33,36)
InChIKeyJUIGUNSRHMWTQF-UHFFFAOYSA-N
XLogP5.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-5-(2-fluorophenyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 155962630
4-[(5R)-7-chloro-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 6990444
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160138
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168
(5R)-7-chloro-4-(3,5-dimethylbenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159834
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9180321
4-(2-bromobenzoyl)-7-chloro-5-thiophen-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 23851456
[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30961290
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 42919907
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159973

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 166345119) is 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1CC(C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(=O)Nc4ccc(Cl)cc4C3c3ccccc3F)c2)C1.
What is the InChIKey of 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is JUIGUNSRHMWTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O4S/c1-17-11-18(2)15-34(14-17)40(38,39)20-8-9-24(31)22(13-20)29(37)35-16-27(36)33-26-10-7-19(30)12-23(26)28(35)21-5-3-4-6-25(21)32/h3-10,12-13,17-18,28H,11,14-16H2,1-2H3,(H,33,36).
What are the key properties of 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 604.53 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-5-(2-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 166345119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).