1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide

C21H28N4O3 — CID 91922654

IUPAC1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)NC3CCc4n[nH]c(=O)n4CC3)CCCCC2)cc1
InChIInChI=1S/C21H28N4O3/c1-28-17-8-5-15(6-9-17)21(12-3-2-4-13-21)19(26)22-16-7-10-18-23-24-20(27)25(18)14-11-16/h5-6,8-9,16H,2-4,7,10-14H2,1H3,(H,22,26)(H,24,27)
InChIKeyZRMDVSDIVXOYBG-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.30
Rot. Bonds4

About 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide

1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide (PubChem CID 91922654) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide
PubChem CID91922654
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)NC3CCc4n[nH]c(=O)n4CC3)CCCCC2)cc1
InChIInChI=1S/C21H28N4O3/c1-28-17-8-5-15(6-9-17)21(12-3-2-4-13-21)19(26)22-16-7-10-18-23-24-20(27)25(18)14-11-16/h5-6,8-9,16H,2-4,7,10-14H2,1H3,(H,22,26)(H,24,27)
InChIKeyZRMDVSDIVXOYBG-UHFFFAOYSA-N
XLogP2.30
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide (CID 91922654) is 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide is COc1ccc(C2(C(=O)NC3CCc4n[nH]c(=O)n4CC3)CCCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide?
The InChIKey is ZRMDVSDIVXOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-17-8-5-15(6-9-17)21(12-3-2-4-13-21)19(26)22-16-7-10-18-23-24-20(27)25(18)14-11-16/h5-6,8-9,16H,2-4,7,10-14H2,1H3,(H,22,26)(H,24,27).
What are the key properties of 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide?
1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 91922654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).