7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one

C22H24N2O4 — CID 31797291

IUPAC7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C22H24N2O4/c1-27-17-9-6-15(7-10-17)19-5-3-2-4-12-24(19)22(26)16-8-11-18-20(13-16)28-14-21(25)23-18/h6-11,13,19H,2-5,12,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyKMIXNQWHJOBLPZ-LJQANCHMSA-N
MW380.44 g/mol
LogP3.78
Rot. Bonds3

About 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 31797291) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID31797291
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C22H24N2O4/c1-27-17-9-6-15(7-10-17)19-5-3-2-4-12-24(19)22(26)16-8-11-18-20(13-16)28-14-21(25)23-18/h6-11,13,19H,2-5,12,14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyKMIXNQWHJOBLPZ-LJQANCHMSA-N
XLogP3.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2R)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94648348
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
3-chloro-5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 75404382
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796724
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 31797291) is 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one is COc1ccc([C@H]2CCCCCN2C(=O)c2ccc3c(c2)OCC(=O)N3)cc1.
What is the InChIKey of 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KMIXNQWHJOBLPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-17-9-6-15(7-10-17)19-5-3-2-4-12-24(19)22(26)16-8-11-18-20(13-16)28-14-21(25)23-18/h6-11,13,19H,2-5,12,14H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 380.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 31797291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).