(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C17H16BrClF3NO2 — CID 86755964

IUPAC(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O[C@H]1CCBr
InChIInChI=1S/C17H16BrClF3NO2/c18-8-6-14-15(24)23-13-4-3-11(19)9-12(13)16(25-14,17(20,21)22)7-5-10-1-2-10/h3-5,7,9-10,14H,1-2,6,8H2,(H,23,24)/b7-5+/t14-,16-/m0/s1
InChIKeyMHVNWUVWYGJVKY-YOFOWSBGSA-N
MW438.67 g/mol
LogP5.19
Rot. Bonds4

About (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 86755964) has the molecular formula C17H16BrClF3NO2 and a molecular weight of 438.67 g/mol. Its IUPAC name is (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID86755964
Molecular FormulaC17H16BrClF3NO2
Molecular Weight438.67 g/mol
Exact Mass437.00
IUPAC Name(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O[C@H]1CCBr
InChIInChI=1S/C17H16BrClF3NO2/c18-8-6-14-15(24)23-13-4-3-11(19)9-12(13)16(25-14,17(20,21)22)7-5-10-1-2-10/h3-5,7,9-10,14H,1-2,6,8H2,(H,23,24)/b7-5+/t14-,16-/m0/s1
InChIKeyMHVNWUVWYGJVKY-YOFOWSBGSA-N
XLogP5.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 101111674
(4R)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 169436494
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671906
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70194776
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 162641769
6-chloro-4-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671902
(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol
CID 162577114
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70224574
4-(4-bromophenyl)-6-chloro-4-cyclopropyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854070
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 86755964) is (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O[C@H]1CCBr.
What is the InChIKey of (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is MHVNWUVWYGJVKY-YOFOWSBGSA-N. The full InChI is InChI=1S/C17H16BrClF3NO2/c18-8-6-14-15(24)23-13-4-3-11(19)9-12(13)16(25-14,17(20,21)22)7-5-10-1-2-10/h3-5,7,9-10,14H,1-2,6,8H2,(H,23,24)/b7-5+/t14-,16-/m0/s1.
What are the key properties of (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 438.67 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 86755964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).