7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

C15H10ClF3N2O — CID 22013716

IUPAC7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H10ClF3N2O/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)8-20-13(22)21-12/h3-4,7-9H,1-2H2,(H,21,22)
InChIKeyCIHDFCLYYBNQHA-UHFFFAOYSA-N
MW326.71 g/mol
LogP4.17
Rot. Bonds

About 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one

7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (PubChem CID 22013716) has the molecular formula C15H10ClF3N2O and a molecular weight of 326.71 g/mol. Its IUPAC name is 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
PubChem CID22013716
Molecular FormulaC15H10ClF3N2O
Molecular Weight326.71 g/mol
Exact Mass326.04
IUPAC Name7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
SMILESO=C1N=CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H10ClF3N2O/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)8-20-13(22)21-12/h3-4,7-9H,1-2H2,(H,21,22)
InChIKeyCIHDFCLYYBNQHA-UHFFFAOYSA-N
XLogP4.17
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.71
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70194776
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
CID 57362097
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
CID 143212091
6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine
CID 146000986
7-chloro-5-(3-methylphenoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013698
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 58652347

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one (CID 22013716) is 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is O=C1N=CC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
The InChIKey is CIHDFCLYYBNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)8-20-13(22)21-12/h3-4,7-9H,1-2H2,(H,21,22).
What are the key properties of 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one?
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one has a molecular weight of 326.71 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 22013716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).