1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide

C24H29N3O2 — CID 166359192

IUPAC1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide
SMILESO=C(NC1CCOc2ccccc2C1)C1C2CCC1(c1ccnn1C1CCC1)C2
InChIInChI=1S/C24H29N3O2/c28-23(26-18-10-13-29-20-7-2-1-4-16(20)14-18)22-17-8-11-24(22,15-17)21-9-12-25-27(21)19-5-3-6-19/h1-2,4,7,9,12,17-19,22H,3,5-6,8,10-11,13-15H2,(H,26,28)
InChIKeyONGFTRWWJSAQAH-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.79
Rot. Bonds4

About 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide

1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide (PubChem CID 166359192) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide.

Molecular Properties

Compound Name1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide
PubChem CID166359192
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide
SMILESO=C(NC1CCOc2ccccc2C1)C1C2CCC1(c1ccnn1C1CCC1)C2
InChIInChI=1S/C24H29N3O2/c28-23(26-18-10-13-29-20-7-2-1-4-16(20)14-18)22-17-8-11-24(22,15-17)21-9-12-25-27(21)19-5-3-6-19/h1-2,4,7,9,12,17-19,22H,3,5-6,8,10-11,13-15H2,(H,26,28)
InChIKeyONGFTRWWJSAQAH-UHFFFAOYSA-N
XLogP3.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide 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

(4S)-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-2-oxoimidazolidine-4-carboxamide
CID 97083464
4-cyclohexyl-N-(3,4-dihydro-2H-chromen-3-yl)piperazine-1-carboxamide
CID 22580756
9-amino-N-(3,4-dihydro-2H-chromen-3-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120985986
2-amino-N-(3,4-dihydro-2H-chromen-3-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119734023
N-(3,4-dihydro-2H-chromen-3-yl)morpholine-3-carboxamide;hydrochloride
CID 119734021
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide
CID 167826258
3-amino-N-(3,4-dihydro-2H-chromen-3-yl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119734033
N-(3,4-dihydro-2H-chromen-3-yl)morpholine-2-carboxamide;hydrochloride
CID 119734072
trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131901
N-(3,4-dihydro-2H-chromen-3-yl)pyridine-3-carboxamide
CID 110751511
(2S)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9091701

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide?
The IUPAC name of 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide (CID 166359192) is 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide.
What is the SMILES notation for 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide?
The canonical SMILES for 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide is O=C(NC1CCOc2ccccc2C1)C1C2CCC1(c1ccnn1C1CCC1)C2.
What is the InChIKey of 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide?
The InChIKey is ONGFTRWWJSAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-23(26-18-10-13-29-20-7-2-1-4-16(20)14-18)22-17-8-11-24(22,15-17)21-9-12-25-27(21)19-5-3-6-19/h1-2,4,7,9,12,17-19,22H,3,5-6,8,10-11,13-15H2,(H,26,28).
What are the key properties of 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide?
1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylpyrazol-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)bicyclo[2.1.1]hexane-5-carboxamide is sourced from PubChem (CID 166359192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).