N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide

C21H29N5O3 — CID 166623114

IUPACN-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(C(=O)c3nnc4n3CCCCC4)C[C@]23CC[C@H]1O3)C1CC1
InChIInChI=1S/C21H29N5O3/c27-19(13-5-6-13)22-10-14-15-11-25(12-21(15)8-7-16(14)29-21)20(28)18-24-23-17-4-2-1-3-9-26(17)18/h13-16H,1-12H2,(H,22,27)/t14-,15+,16+,21+/m0/s1
InChIKeyHEXZHSHFPQRHDA-YJPQMCDFSA-N
MW399.50 g/mol
LogP1.15
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide

N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide (PubChem CID 166623114) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
PubChem CID166623114
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1[C@H]2CN(C(=O)c3nnc4n3CCCCC4)C[C@]23CC[C@H]1O3)C1CC1
InChIInChI=1S/C21H29N5O3/c27-19(13-5-6-13)22-10-14-15-11-25(12-21(15)8-7-16(14)29-21)20(28)18-24-23-17-4-2-1-3-9-26(17)18/h13-16H,1-12H2,(H,22,27)/t14-,15+,16+,21+/m0/s1
InChIKeyHEXZHSHFPQRHDA-YJPQMCDFSA-N
XLogP1.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide 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 N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide (CID 166623114) is N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@H]1[C@H]2CN(C(=O)c3nnc4n3CCCCC4)C[C@]23CC[C@H]1O3)C1CC1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
The InChIKey is HEXZHSHFPQRHDA-YJPQMCDFSA-N. The full InChI is InChI=1S/C21H29N5O3/c27-19(13-5-6-13)22-10-14-15-11-25(12-21(15)8-7-16(14)29-21)20(28)18-24-23-17-4-2-1-3-9-26(17)18/h13-16H,1-12H2,(H,22,27)/t14-,15+,16+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide?
N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 166623114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).