N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide

C15H22N4O2 — CID 91922598

IUPACN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)C1CC=CC1)CC2
InChIInChI=1S/C15H22N4O2/c1-21-10-14-18-17-13-7-6-12(8-9-19(13)14)16-15(20)11-4-2-3-5-11/h2-3,11-12H,4-10H2,1H3,(H,16,20)
InChIKeyIXMRKJAWVHRKFS-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.21
Rot. Bonds4

About N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide

N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide (PubChem CID 91922598) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide
PubChem CID91922598
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)C1CC=CC1)CC2
InChIInChI=1S/C15H22N4O2/c1-21-10-14-18-17-13-7-6-12(8-9-19(13)14)16-15(20)11-4-2-3-5-11/h2-3,11-12H,4-10H2,1H3,(H,16,20)
InChIKeyIXMRKJAWVHRKFS-UHFFFAOYSA-N
XLogP1.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide (CID 91922598) is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide is COCc1nnc2n1CCC(NC(=O)C1CC=CC1)CC2.
What is the InChIKey of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide?
The InChIKey is IXMRKJAWVHRKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-21-10-14-18-17-13-7-6-12(8-9-19(13)14)16-15(20)11-4-2-3-5-11/h2-3,11-12H,4-10H2,1H3,(H,16,20).
What are the key properties of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide?
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide has a molecular weight of 290.37 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 91922598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).