2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

C19H30N4O — CID 51078182

IUPAC2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C19H30N4O/c24-18(14-15-8-3-1-4-9-15)22-13-7-10-16(22)19-21-20-17-11-5-2-6-12-23(17)19/h15-16H,1-14H2
InChIKeyVFRWGWXWAKTQTL-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.64
Rot. Bonds3

About 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone

2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 51078182) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID51078182
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C19H30N4O/c24-18(14-15-8-3-1-4-9-15)22-13-7-10-16(22)19-21-20-17-11-5-2-6-12-23(17)19/h15-16H,1-14H2
InChIKeyVFRWGWXWAKTQTL-UHFFFAOYSA-N
XLogP3.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone (CID 51078182) is 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is VFRWGWXWAKTQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c24-18(14-15-8-3-1-4-9-15)22-13-7-10-16(22)19-21-20-17-11-5-2-6-12-23(17)19/h15-16H,1-14H2.
What are the key properties of 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone?
2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 330.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 51078182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).