azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C18H24N2O4 — CID 3237114

IUPACazepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(C2=NOC(C(=O)N3CCCCCC3)C2)cc1OC
InChIInChI=1S/C18H24N2O4/c1-22-15-8-7-13(11-16(15)23-2)14-12-17(24-19-14)18(21)20-9-5-3-4-6-10-20/h7-8,11,17H,3-6,9-10,12H2,1-2H3
InChIKeyWAWPQSYOIXCGBC-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.60
Rot. Bonds4

About azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 3237114) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID3237114
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameazepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(C2=NOC(C(=O)N3CCCCCC3)C2)cc1OC
InChIInChI=1S/C18H24N2O4/c1-22-15-8-7-13(11-16(15)23-2)14-12-17(24-19-14)18(21)20-9-5-3-4-6-10-20/h7-8,11,17H,3-6,9-10,12H2,1-2H3
InChIKeyWAWPQSYOIXCGBC-UHFFFAOYSA-N
XLogP2.60
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone 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

3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3239086
8-{[3-(3-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane
CID 3244043
4-{[3-(3,4-Dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}morpholine
CID 3237717
N-isopropyl-3-(3-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3238224
N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3240617
1-Benzyl-4-{[3-(2,3-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazine
CID 3240650
4-{[3-(3,4,5-Trimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}morpholine
CID 3242700
N,N-diethyl-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3243030
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3244178
3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3244224
7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one
CID 134138536
7-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-5,6-dihydro-4H-diazepin-3-one
CID 134148810

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 3237114) is azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1ccc(C2=NOC(C(=O)N3CCCCCC3)C2)cc1OC.
What is the InChIKey of azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is WAWPQSYOIXCGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-22-15-8-7-13(11-16(15)23-2)14-12-17(24-19-14)18(21)20-9-5-3-4-6-10-20/h7-8,11,17H,3-6,9-10,12H2,1-2H3.
What are the key properties of azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 332.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 3237114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).