4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

C24H28N2O4 — CID 9207075

IUPAC4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C24H28N2O4/c1-29-19-12-10-18(11-13-19)20-7-3-2-6-15-25(20)23(27)14-16-26-21-8-4-5-9-22(21)30-17-24(26)28/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m0/s1
InChIKeyJEGXEPWCYTWZBH-FQEVSTJZSA-N
MW408.50 g/mol
LogP3.95
Rot. Bonds5

About 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 9207075) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID9207075
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C24H28N2O4/c1-29-19-12-10-18(11-13-19)20-7-3-2-6-15-25(20)23(27)14-16-26-21-8-4-5-9-22(21)30-17-24(26)28/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m0/s1
InChIKeyJEGXEPWCYTWZBH-FQEVSTJZSA-N
XLogP3.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 26818621
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 51938535
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 46678516
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 94599769
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one (CID 9207075) is 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is COc1ccc([C@@H]2CCCCCN2C(=O)CCN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is JEGXEPWCYTWZBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-29-19-12-10-18(11-13-19)20-7-3-2-6-15-25(20)23(27)14-16-26-21-8-4-5-9-22(21)30-17-24(26)28/h4-5,8-13,20H,2-3,6-7,14-17H2,1H3/t20-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 408.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 9207075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).