2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

C20H31N5O — CID 51111879

IUPAC2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC2CCC1C2)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H31N5O/c26-20(17-13-15-5-6-16(17)12-15)24-10-8-23(9-11-24)14-19-22-21-18-4-2-1-3-7-25(18)19/h15-17H,1-14H2
InChIKeyOALLRHATCFYYGZ-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.08
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 51111879) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID51111879
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC2CCC1C2)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H31N5O/c26-20(17-13-15-5-6-16(17)12-15)24-10-8-23(9-11-24)14-19-22-21-18-4-2-1-3-7-25(18)19/h15-17H,1-14H2
InChIKeyOALLRHATCFYYGZ-UHFFFAOYSA-N
XLogP2.08
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-butylcyclohexyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 42947528
2-bicyclo[2.2.1]heptanyl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 72005295
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 98354757
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 129377931
7-(cyclohexylacetyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 25325880
cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 31403119
cyclopentyl-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 31403121
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 37749411
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 37749412
(4-butylcyclohexyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 39984989
(4-butylcyclohexyl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 39984990
N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexanecarboxamide
CID 45801914

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (CID 51111879) is 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is O=C(C1CC2CCC1C2)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is OALLRHATCFYYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c26-20(17-13-15-5-6-16(17)12-15)24-10-8-23(9-11-24)14-19-22-21-18-4-2-1-3-7-25(18)19/h15-17H,1-14H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 357.50 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51111879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).