formic acid;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

C22H31N5O5 — CID 171322063

IUPACformic acid;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
SMILESO=C(NC[C@H]1[C@H]2CN(C(=O)c3nnc4n3CCCCC4)C[C@]23CC[C@H]1O3)C1CC1.O=CO
InChIInChI=1S/C21H29N5O3.CH2O2/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;2-1-3/h13-16H,1-12H2,(H,22,27);1H,(H,2,3)/t14-,15+,16+,21+;/m0./s1
InChIKeyQAARJJOQBNLKME-GWAUCWRXSA-N
MW445.52 g/mol
LogP0.85
Rot. Bonds4

About formic acid;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

formic acid;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 171322063) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is formic acid;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 Nameformic acid;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 CID171322063
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nameformic acid;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
SMILESO=C(NC[C@H]1[C@H]2CN(C(=O)c3nnc4n3CCCCC4)C[C@]23CC[C@H]1O3)C1CC1.O=CO
InChIInChI=1S/C21H29N5O3.CH2O2/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;2-1-3/h13-16H,1-12H2,(H,22,27);1H,(H,2,3)/t14-,15+,16+,21+;/m0./s1
InChIKeyQAARJJOQBNLKME-GWAUCWRXSA-N
XLogP0.85
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;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

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Related Compounds

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
N-[[(1S,5S,6R,7R)-3-(cyclopent-3-ene-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methylpyrazine-2-carboxamide;formic acid
CID 171338650
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid
CID 155940572
N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 154823691
N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cycloheptanecarboxamide
CID 155493196
N-[[(1S,5S,6R,7R)-3-[(1,4-dimethylpiperidin-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155496628
N-[[(1S,5S,6R,7R)-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
CID 155509045
N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155493206
N-[[(1S,5S,6R,7R)-3-cyclopentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 155505641
N-[[(1S,5S,6R,7R)-3-cyclohexyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 155498761
N-[[(1S,5S,6R,7R)-3-(3-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155502999
N-[[(1S,5S,6R,7R)-3-[(5-chlorofuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155506065

Frequently Asked Questions

What is the IUPAC name of formic acid;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 formic acid;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 171322063) is formic acid;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 formic acid;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 formic acid;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.O=CO.
What is the InChIKey of formic acid;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 QAARJJOQBNLKME-GWAUCWRXSA-N. The full InChI is InChI=1S/C21H29N5O3.CH2O2/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;2-1-3/h13-16H,1-12H2,(H,22,27);1H,(H,2,3)/t14-,15+,16+,21+;/m0./s1.
What are the key properties of formic acid;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?
formic acid;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 445.52 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 171322063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).