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

C19H20ClNO3 — CID 57398059

IUPAC(4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIInChI=1S/C19H20ClNO3/c1-12-11-24-18-9-8-16(23-3)10-17(18)13(2)21(12)19(22)14-4-6-15(20)7-5-14/h4-10,12-13H,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyZJIORNPRXHJPSS-OLZOCXBDSA-N
MW345.83 g/mol
LogP4.33
Rot. Bonds2

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

(4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57398059) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57398059
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name(4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIInChI=1S/C19H20ClNO3/c1-12-11-24-18-9-8-16(23-3)10-17(18)13(2)21(12)19(22)14-4-6-15(20)7-5-14/h4-10,12-13H,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyZJIORNPRXHJPSS-OLZOCXBDSA-N
XLogP4.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.33
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-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57398059) is (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is ZJIORNPRXHJPSS-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12-11-24-18-9-8-16(23-3)10-17(18)13(2)21(12)19(22)14-4-6-15(20)7-5-14/h4-10,12-13H,11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-7-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 4.33, 2 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-methoxy-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57398059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).