8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

C19H21NO3 — CID 71728548

IUPAC8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)N(C(C)C)C(=O)COC3)cc1
InChIInChI=1S/C19H21NO3/c1-13(2)20-18-10-15(14-6-8-17(22-3)9-7-14)4-5-16(18)11-23-12-19(20)21/h4-10,13H,11-12H2,1-3H3
InChIKeyYPPGZEUAUAJWOI-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.63
Rot. Bonds3

About 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (PubChem CID 71728548) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
PubChem CID71728548
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)N(C(C)C)C(=O)COC3)cc1
InChIInChI=1S/C19H21NO3/c1-13(2)20-18-10-15(14-6-8-17(22-3)9-7-14)4-5-16(18)11-23-12-19(20)21/h4-10,13H,11-12H2,1-3H3
InChIKeyYPPGZEUAUAJWOI-UHFFFAOYSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71447828
7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71447385
7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71448775
7-(1-benzofuran-2-yl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71447614
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
5-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 174495495
3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide
CID 71447950
2,7-bis(4-methoxyphenyl)-9H-fluorene
CID 67050058
1-(cyclopropylmethyl)-7-(4-methoxy-2-methylphenyl)-5H-4,1-benzoxazepin-2-one
CID 71448236
1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one
CID 71447972
6-[(2S)-butan-2-yl]-2,10-bis(4-methoxyphenyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 139041670
7-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 69455047

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (CID 71728548) is 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is COc1ccc(-c2ccc3c(c2)N(C(C)C)C(=O)COC3)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The InChIKey is YPPGZEUAUAJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13(2)20-18-10-15(14-6-8-17(22-3)9-7-14)4-5-16(18)11-23-12-19(20)21/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one has a molecular weight of 311.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71728548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).