(4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C18H17ClFNO2 — CID 57398157

IUPAC(4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNO2/c1-11-10-23-17-8-7-15(20)9-16(17)12(2)21(11)18(22)13-3-5-14(19)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyPARSKAKHCPQSNI-NEPJUHHUSA-N
MW333.79 g/mol
LogP4.46
Rot. Bonds1

About (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57398157) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57398157
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name(4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNO2/c1-11-10-23-17-8-7-15(20)9-16(17)12(2)21(11)18(22)13-3-5-14(19)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyPARSKAKHCPQSNI-NEPJUHHUSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57398157) is (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C[C@@H]1COc2ccc(F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is PARSKAKHCPQSNI-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c1-11-10-23-17-8-7-15(20)9-16(17)12(2)21(11)18(22)13-3-5-14(19)6-4-13/h3-9,11-12H,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 333.79 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,5S)-7-fluoro-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57398157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).