3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one

C19H26N6O — CID 126911379

IUPAC3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(c2nnc3cc4c(nn23)CCC4)CC1
InChIInChI=1S/C19H26N6O/c26-19-16(6-1-2-9-20-19)24-10-7-13(8-11-24)18-22-21-17-12-14-4-3-5-15(14)23-25(17)18/h12-13,16H,1-11H2,(H,20,26)
InChIKeyVJGCXASLWVBKJF-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.46
Rot. Bonds2

About 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one

3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one (PubChem CID 126911379) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one
PubChem CID126911379
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(c2nnc3cc4c(nn23)CCC4)CC1
InChIInChI=1S/C19H26N6O/c26-19-16(6-1-2-9-20-19)24-10-7-13(8-11-24)18-22-21-17-12-14-4-3-5-15(14)23-25(17)18/h12-13,16H,1-11H2,(H,20,26)
InChIKeyVJGCXASLWVBKJF-UHFFFAOYSA-N
XLogP1.46
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one with MolForge

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Related Compounds

3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]pyrrolidin-2-one
CID 126911383
12-(1-pyrimidin-4-ylpiperidin-4-yl)-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911401
3-methyl-5-[[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methyl]pyrimidin-4-one
CID 126911310
1-methyl-6-[[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methyl]pyrazin-2-one
CID 126911307
12-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911281
12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911272
12-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911220
12-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911358
3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one
CID 126913243
2-(methoxymethyl)-5-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 126911405
4-methoxy-1-methyl-5-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidine-1-carbonyl]pyridin-2-one
CID 126911212
(3-methoxy-1-methylpyrazol-4-yl)-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methanone
CID 126911164

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one (CID 126911379) is 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCC(c2nnc3cc4c(nn23)CCC4)CC1.
What is the InChIKey of 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one?
The InChIKey is VJGCXASLWVBKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c26-19-16(6-1-2-9-20-19)24-10-7-13(8-11-24)18-22-21-17-12-14-4-3-5-15(14)23-25(17)18/h12-13,16H,1-11H2,(H,20,26).
What are the key properties of 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one?
3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one has a molecular weight of 354.46 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126911379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).