3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one

C20H22N2O3 — CID 110214920

IUPAC3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one
SMILESCc1cc(C2CCCCCN2Cc2coc3ccccc3c2=O)on1
InChIInChI=1S/C20H22N2O3/c1-14-11-19(25-21-14)17-8-3-2-6-10-22(17)12-15-13-24-18-9-5-4-7-16(18)20(15)23/h4-5,7,9,11,13,17H,2-3,6,8,10,12H2,1H3
InChIKeySGQROHBOHLSZLL-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.21
Rot. Bonds3

About 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one

3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one (PubChem CID 110214920) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one
PubChem CID110214920
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one
SMILESCc1cc(C2CCCCCN2Cc2coc3ccccc3c2=O)on1
InChIInChI=1S/C20H22N2O3/c1-14-11-19(25-21-14)17-8-3-2-6-10-22(17)12-15-13-24-18-9-5-4-7-16(18)20(15)23/h4-5,7,9,11,13,17H,2-3,6,8,10,12H2,1H3
InChIKeySGQROHBOHLSZLL-UHFFFAOYSA-N
XLogP4.21
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-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

5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
3-methyl-5-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]azepan-2-yl]-1,2-oxazole
CID 92561583
5-[1-[(4-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 46952927
5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584498
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
5-[(2S)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056201
5-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53034979
6-chloro-3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]chromen-4-one
CID 50962408
3-methyl-5-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
CID 92554050
5-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056207

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one (CID 110214920) is 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one is Cc1cc(C2CCCCCN2Cc2coc3ccccc3c2=O)on1.
What is the InChIKey of 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one?
The InChIKey is SGQROHBOHLSZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-11-19(25-21-14)17-8-3-2-6-10-22(17)12-15-13-24-18-9-5-4-7-16(18)20(15)23/h4-5,7,9,11,13,17H,2-3,6,8,10,12H2,1H3.
What are the key properties of 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one?
3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one has a molecular weight of 338.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 110214920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).