8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid

C18H19NO3 — CID 16776667

IUPAC8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)N3CCCCCC3)c12
InChIInChI=1S/C18H19NO3/c20-17(19-11-3-1-2-4-12-19)14-9-5-7-13-8-6-10-15(16(13)14)18(21)22/h5-10H,1-4,11-12H2,(H,21,22)
InChIKeyLRQOJSTUBZIWIB-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.55
Rot. Bonds2

About 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid

8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid (PubChem CID 16776667) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
PubChem CID16776667
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)N3CCCCCC3)c12
InChIInChI=1S/C18H19NO3/c20-17(19-11-3-1-2-4-12-19)14-9-5-7-13-8-6-10-15(16(13)14)18(21)22/h5-10H,1-4,11-12H2,(H,21,22)
InChIKeyLRQOJSTUBZIWIB-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid 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

8-(pyrrolidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16773543
(8-hydroxynaphthalen-1-yl)-piperidin-1-ylmethanone
CID 660137
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
8-[(3R)-3-hydroxypyrrolidine-1-carbonyl]naphthalene-1-carboxylic acid
CID 107214240
2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid
CID 169449836
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
8-(2-methylpiperidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16772270
8-(piperidine-1-carbonyl)-N-(4-sulfamoylphenyl)naphthalene-1-carboxamide
CID 25044324
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
2-(piperidine-1-carbonyl)phenolate
CID 101121314

Frequently Asked Questions

What is the IUPAC name of 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid?
The IUPAC name of 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid (CID 16776667) is 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)N3CCCCCC3)c12.
What is the InChIKey of 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid?
The InChIKey is LRQOJSTUBZIWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-17(19-11-3-1-2-4-12-19)14-9-5-7-13-8-6-10-15(16(13)14)18(21)22/h5-10H,1-4,11-12H2,(H,21,22).
What are the key properties of 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid?
8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 16776667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).