(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C12H12ClF3N2O2 — CID 59914970

IUPAC(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(C)(C(F)(F)F)N1O
InChIInChI=1S/C12H12ClF3N2O2/c1-6-10(19)17-9-4-3-7(13)5-8(9)11(2,18(6)20)12(14,15)16/h3-6,20H,1-2H3,(H,17,19)/t6-,11?/m1/s1
InChIKeyXTNXQTJYJRYELM-TZRNXQDGSA-N
MW308.69 g/mol
LogP3.15
Rot. Bonds

About (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 59914970) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID59914970
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(C)(C(F)(F)F)N1O
InChIInChI=1S/C12H12ClF3N2O2/c1-6-10(19)17-9-4-3-7(13)5-8(9)11(2,18(6)20)12(14,15)16/h3-6,20H,1-2H3,(H,17,19)/t6-,11?/m1/s1
InChIKeyXTNXQTJYJRYELM-TZRNXQDGSA-N
XLogP3.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
7-chloro-2,5-dimethyl-5-(trifluoromethyl)-4,10-dihydro-3H-benzo[b][1,7]naphthyridin-1-one
CID 21137429
7-chloro-4-ethyl-3-methyl-1,3-dihydroquinoxalin-2-one
CID 115095619
5-chloro-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 102474299
(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 56982471
(3R)-6-chloro-3-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 154640215
(1S,3S,3aR,6aS)-5-tert-butyl-5'-chloro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7641578
bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane
CID 157266050
3-(aminomethyl)-6-chloro-4-methyl-1,3-dihydroquinoxalin-2-one
CID 84624971
N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
CID 57362097
1-(4-chloro-2-fluorophenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64965252
6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 154203375

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 59914970) is (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(C)(C(F)(F)F)N1O.
What is the InChIKey of (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XTNXQTJYJRYELM-TZRNXQDGSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c1-6-10(19)17-9-4-3-7(13)5-8(9)11(2,18(6)20)12(14,15)16/h3-6,20H,1-2H3,(H,17,19)/t6-,11?/m1/s1.
What are the key properties of (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 308.69 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-4-hydroxy-3,5-dimethyl-5-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 59914970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).