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

C19H20ClNO2 — CID 57394509

IUPAC(4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIInChI=1S/C19H20ClNO2/c1-12-4-9-18-17(10-12)14(3)21(13(2)11-23-18)19(22)15-5-7-16(20)8-6-15/h4-10,13-14H,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyWPRSJKBTUKBEIT-KGLIPLIRSA-N
MW329.83 g/mol
LogP4.63
Rot. Bonds1

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

(4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57394509) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57394509
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIInChI=1S/C19H20ClNO2/c1-12-4-9-18-17(10-12)14(3)21(13(2)11-23-18)19(22)15-5-7-16(20)8-6-15/h4-10,13-14H,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyWPRSJKBTUKBEIT-KGLIPLIRSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.63
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)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57394509) is (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WPRSJKBTUKBEIT-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-12-4-9-18-17(10-12)14(3)21(13(2)11-23-18)19(22)15-5-7-16(20)8-6-15/h4-10,13-14H,11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 329.83 g/mol, XLogP of 4.63, 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)-3,5,7-trimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57394509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).