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

C20H22ClNO2 — CID 57390997

IUPAC(4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIInChI=1S/C20H22ClNO2/c1-4-15-5-10-19-18(11-15)14(3)22(13(2)12-24-19)20(23)16-6-8-17(21)9-7-16/h5-11,13-14H,4,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyWAXVHSRSZABSKV-KGLIPLIRSA-N
MW343.85 g/mol
LogP4.89
Rot. Bonds2

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

(4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 57390997) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID57390997
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2
InChIInChI=1S/C20H22ClNO2/c1-4-15-5-10-19-18(11-15)14(3)22(13(2)12-24-19)20(23)16-6-8-17(21)9-7-16/h5-11,13-14H,4,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyWAXVHSRSZABSKV-KGLIPLIRSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.89
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-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 57390997) is (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2.
What is the InChIKey of (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WAXVHSRSZABSKV-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-4-15-5-10-19-18(11-15)14(3)22(13(2)12-24-19)20(23)16-6-8-17(21)9-7-16/h5-11,13-14H,4,12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-chlorophenyl)-[(3R,5S)-7-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 343.85 g/mol, XLogP of 4.89, 2 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-ethyl-3,5-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 57390997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).