1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one

C15H19N3O2 — CID 79998608

IUPAC1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(Cc2nc3ccc(N)cc3o2)CC1
InChIInChI=1S/C15H19N3O2/c1-10-2-5-15(19)18(7-6-10)9-14-17-12-4-3-11(16)8-13(12)20-14/h3-4,8,10H,2,5-7,9,16H2,1H3
InChIKeyAFNXGOLZGJGPSA-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds2

About 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one

1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one (PubChem CID 79998608) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one
PubChem CID79998608
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(Cc2nc3ccc(N)cc3o2)CC1
InChIInChI=1S/C15H19N3O2/c1-10-2-5-15(19)18(7-6-10)9-14-17-12-4-3-11(16)8-13(12)20-14/h3-4,8,10H,2,5-7,9,16H2,1H3
InChIKeyAFNXGOLZGJGPSA-UHFFFAOYSA-N
XLogP2.56
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-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

1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 79996077
3-[(6-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
CID 79995104
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
CID 103530830
2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine
CID 79893410
2-(oxazinan-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 113375424
2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998646
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-6-amine
CID 114462071
2-[(2-ethylmorpholin-4-yl)methyl]-1,3-benzoxazol-6-amine
CID 79994676
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-1,3-benzoxazol-6-amine
CID 79995080
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one?
The IUPAC name of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one (CID 79998608) is 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one.
What is the SMILES notation for 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one?
The canonical SMILES for 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one is CC1CCC(=O)N(Cc2nc3ccc(N)cc3o2)CC1.
What is the InChIKey of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one?
The InChIKey is AFNXGOLZGJGPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-2-5-15(19)18(7-6-10)9-14-17-12-4-3-11(16)8-13(12)20-14/h3-4,8,10H,2,5-7,9,16H2,1H3.
What are the key properties of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one?
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one has a molecular weight of 273.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one is sourced from PubChem (CID 79998608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).