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

C21H28N4O2 — CID 91910761

IUPACN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)C1(c3ccccc3)CCCC1)CC2
InChIInChI=1S/C21H28N4O2/c1-27-15-19-24-23-18-10-9-17(11-14-25(18)19)22-20(26)21(12-5-6-13-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,26)
InChIKeySGUCFIDAIATMFC-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.76
Rot. Bonds5

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

N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 91910761) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 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]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide
PubChem CID91910761
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)C1(c3ccccc3)CCCC1)CC2
InChIInChI=1S/C21H28N4O2/c1-27-15-19-24-23-18-10-9-17(11-14-25(18)19)22-20(26)21(12-5-6-13-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,26)
InChIKeySGUCFIDAIATMFC-UHFFFAOYSA-N
XLogP2.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-1-phenylcyclopentane-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]-1-phenylcyclopentane-1-carboxamide (CID 91910761) is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-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]-1-phenylcyclopentane-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]-1-phenylcyclopentane-1-carboxamide is COCc1nnc2n1CCC(NC(=O)C1(c3ccccc3)CCCC1)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]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is SGUCFIDAIATMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-15-19-24-23-18-10-9-17(11-14-25(18)19)22-20(26)21(12-5-6-13-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,22,26).
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]-1-phenylcyclopentane-1-carboxamide?
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.76, 5 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]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 91910761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).