(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one

C16H13F3N2O — CID 154176572

IUPAC(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C=N[C@](C#CC2CC2)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H13F3N2O/c1-21-13-5-3-2-4-12(13)15(16(17,18)19,20-10-14(21)22)9-8-11-6-7-11/h2-5,10-11H,6-7H2,1H3/t15-/m0/s1
InChIKeyCWOFKMBUTYOQAY-HNNXBMFYSA-N
MW306.29 g/mol
LogP2.90
Rot. Bonds

About (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one

(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one (PubChem CID 154176572) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one
PubChem CID154176572
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C=N[C@](C#CC2CC2)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H13F3N2O/c1-21-13-5-3-2-4-12(13)15(16(17,18)19,20-10-14(21)22)9-8-11-6-7-11/h2-5,10-11H,6-7H2,1H3/t15-/m0/s1
InChIKeyCWOFKMBUTYOQAY-HNNXBMFYSA-N
XLogP2.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one
CID 132820776
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
CID 59947991
3-[(4-chlorophenyl)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
CID 132820779
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one
CID 175986854
ethyl 2-(2-cyclopropylethynyl)-3-oxo-2-(trifluoromethyl)-4H-quinoxaline-1-carboxylate
CID 5327803
(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline
CID 175962545
1,4,4-trimethyl-3H-quinolin-2-one
CID 14010251
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
(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 (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one (CID 154176572) is (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one is CN1C(=O)C=N[C@](C#CC2CC2)(C(F)(F)F)c2ccccc21.
What is the InChIKey of (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one?
The InChIKey is CWOFKMBUTYOQAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-21-13-5-3-2-4-12(13)15(16(17,18)19,20-10-14(21)22)9-8-11-6-7-11/h2-5,10-11H,6-7H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one?
(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one has a molecular weight of 306.29 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 154176572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).