(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C16H13F4NO2 — CID 101111669

IUPAC(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@H]1O[C@@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C16H13F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-5,8-10H,2-3H2,1H3,(H,21,22)/t9-,15-/m1/s1
InChIKeyCXFITMZADXBGRR-RFAUZJTJSA-N
MW327.28 g/mol
LogP3.35
Rot. Bonds

About (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 101111669) has the molecular formula C16H13F4NO2 and a molecular weight of 327.28 g/mol. Its IUPAC name is (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID101111669
Molecular FormulaC16H13F4NO2
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@H]1O[C@@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C16H13F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-5,8-10H,2-3H2,1H3,(H,21,22)/t9-,15-/m1/s1
InChIKeyCXFITMZADXBGRR-RFAUZJTJSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 101111674
(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 56982471
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 15486988
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
CID 57362097
5-fluoro-3-(4-methylcyclohexyl)-1,3-dihydroindol-2-one
CID 106986680
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
6-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 11571897

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 101111669) is (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is C[C@H]1O[C@@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O.
What is the InChIKey of (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is CXFITMZADXBGRR-RFAUZJTJSA-N. The full InChI is InChI=1S/C16H13F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-5,8-10H,2-3H2,1H3,(H,21,22)/t9-,15-/m1/s1.
What are the key properties of (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 327.28 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 101111669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).