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

C19H18ClF2NO3 — CID 54751924

IUPAC(4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(OC(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF2NO3/c1-11-10-25-17-8-7-15(26-19(21)22)9-16(17)12(2)23(11)18(24)13-3-5-14(20)6-4-13/h3-9,11-12,19H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyFPYLBKFNXBOCNV-NEPJUHHUSA-N
MW381.81 g/mol
LogP4.93
Rot. Bonds3

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

(4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 54751924) has the molecular formula C19H18ClF2NO3 and a molecular weight of 381.81 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID54751924
Molecular FormulaC19H18ClF2NO3
Molecular Weight381.81 g/mol
Exact Mass381.09
IUPAC Name(4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@@H]1COc2ccc(OC(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF2NO3/c1-11-10-25-17-8-7-15(26-19(21)22)9-16(17)12(2)23(11)18(24)13-3-5-14(20)6-4-13/h3-9,11-12,19H,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyFPYLBKFNXBOCNV-NEPJUHHUSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 54751924) is (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C[C@@H]1COc2ccc(OC(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is FPYLBKFNXBOCNV-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H18ClF2NO3/c1-11-10-25-17-8-7-15(26-19(21)22)9-16(17)12(2)23(11)18(24)13-3-5-14(20)6-4-13/h3-9,11-12,19H,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 381.81 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3R,5S)-7-(difluoromethoxy)-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 54751924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).