[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone

C21H23N5O2 — CID 51120898

IUPAC[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccnc(-n3cncn3)c2)cc1
InChIInChI=1S/C21H23N5O2/c1-28-18-8-6-16(7-9-18)19-5-3-2-4-12-25(19)21(27)17-10-11-23-20(13-17)26-15-22-14-24-26/h6-11,13-15,19H,2-5,12H2,1H3
InChIKeyCUQFRTLFUPTANI-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.43
Rot. Bonds4

About [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone

[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone (PubChem CID 51120898) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
PubChem CID51120898
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccnc(-n3cncn3)c2)cc1
InChIInChI=1S/C21H23N5O2/c1-28-18-8-6-16(7-9-18)19-5-3-2-4-12-25(19)21(27)17-10-11-23-20(13-17)26-15-22-14-24-26/h6-11,13-15,19H,2-5,12H2,1H3
InChIKeyCUQFRTLFUPTANI-UHFFFAOYSA-N
XLogP3.43
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone with MolForge

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Related Compounds

[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 94571761
(2-pyridin-4-ylpyrrolidin-1-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 51091752
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796701
[2-(4-fluorophenyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70732659
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
[2-(2-methoxyphenyl)piperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 120733399
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
(2-pyridin-4-ylpyrrolidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24631475
[(2R)-2,4-dimethylpiperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 97094220

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone (CID 51120898) is [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone is COc1ccc(C2CCCCCN2C(=O)c2ccnc(-n3cncn3)c2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The InChIKey is CUQFRTLFUPTANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-28-18-8-6-16(7-9-18)19-5-3-2-4-12-25(19)21(27)17-10-11-23-20(13-17)26-15-22-14-24-26/h6-11,13-15,19H,2-5,12H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
[2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone has a molecular weight of 377.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 51120898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).