azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone

C13H15N3O2 — CID 57184043

IUPACazepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone
SMILESO=C(c1ccc2nonc2c1)C1CCCCCN1
InChIInChI=1S/C13H15N3O2/c17-13(11-4-2-1-3-7-14-11)9-5-6-10-12(8-9)16-18-15-10/h5-6,8,11,14H,1-4,7H2
InChIKeyPBRNDHWKPATBSO-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.94
Rot. Bonds2

About azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone

azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone (PubChem CID 57184043) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone
PubChem CID57184043
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameazepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone
SMILESO=C(c1ccc2nonc2c1)C1CCCCCN1
InChIInChI=1S/C13H15N3O2/c17-13(11-4-2-1-3-7-14-11)9-5-6-10-12(8-9)16-18-15-10/h5-6,8,11,14H,1-4,7H2
InChIKeyPBRNDHWKPATBSO-UHFFFAOYSA-N
XLogP1.94
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze azepan-2-yl(2,1,3-benzoxadiazol-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

azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
2,1,3-benzoxadiazol-5-yl(piperidin-4-yl)methanone;hydrochloride
CID 67916351
azepan-2-yl-(3-methylphenyl)methanone
CID 84683079
phenyl(piperidin-2-yl)methanone
CID 19772085
9-azabicyclo[3.3.1]nonan-3-yl(2,1,3-benzoxadiazol-5-yl)methanone
CID 171945695
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
N-cyclohexyl-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
CID 25103066
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803
(2,2-dimethyl-3H-1-benzofuran-5-yl)-piperidin-2-ylmethanone
CID 64866818

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone?
The IUPAC name of azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone (CID 57184043) is azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone.
What is the SMILES notation for azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone?
The canonical SMILES for azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone is O=C(c1ccc2nonc2c1)C1CCCCCN1.
What is the InChIKey of azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone?
The InChIKey is PBRNDHWKPATBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(11-4-2-1-3-7-14-11)9-5-6-10-12(8-9)16-18-15-10/h5-6,8,11,14H,1-4,7H2.
What are the key properties of azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone?
azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone has a molecular weight of 245.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl(2,1,3-benzoxadiazol-5-yl)methanone is sourced from PubChem (CID 57184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).