7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C19H24N2O2 — CID 110384168

IUPAC7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(c1cc2c3c(c1)CCC(=O)N3CCC2)N1CCCCCC1
InChIInChI=1S/C19H24N2O2/c22-17-8-7-15-13-16(12-14-6-5-11-21(17)18(14)15)19(23)20-9-3-1-2-4-10-20/h12-13H,1-11H2
InChIKeyVVZHBKYAJSLMKJ-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.93
Rot. Bonds1

About 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 110384168) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID110384168
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(c1cc2c3c(c1)CCC(=O)N3CCC2)N1CCCCCC1
InChIInChI=1S/C19H24N2O2/c22-17-8-7-15-13-16(12-14-6-5-11-21(17)18(14)15)19(23)20-9-3-1-2-4-10-20/h12-13H,1-11H2
InChIKeyVVZHBKYAJSLMKJ-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-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

7-(morpholine-4-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384107
7-(4-ethylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384113
7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384157
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
N-cycloheptyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxamide
CID 110384162
N-cyclopentyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxamide
CID 110384100
7-(1-aminoethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 116993141
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 20961009
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183

Frequently Asked Questions

What is the IUPAC name of 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 110384168) is 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(c1cc2c3c(c1)CCC(=O)N3CCC2)N1CCCCCC1.
What is the InChIKey of 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is VVZHBKYAJSLMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c22-17-8-7-15-13-16(12-14-6-5-11-21(17)18(14)15)19(23)20-9-3-1-2-4-10-20/h12-13H,1-11H2.
What are the key properties of 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 110384168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).