2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C27H32N4O — CID 15105351

IUPAC2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H32N4O/c32-27-30-17-9-3-8-14-25(30)28-31(27)21-20-29-18-15-24(16-19-29)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13H,3,8-9,14-21H2
InChIKeyULMLQQIXYMUQNH-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 15105351) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID15105351
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H32N4O/c32-27-30-17-9-3-8-14-25(30)28-31(27)21-20-29-18-15-24(16-19-29)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13H,3,8-9,14-21H2
InChIKeyULMLQQIXYMUQNH-UHFFFAOYSA-N
XLogP4.37
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 15105351) is 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2.
What is the InChIKey of 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is ULMLQQIXYMUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c32-27-30-17-9-3-8-14-25(30)28-31(27)21-20-29-18-15-24(16-19-29)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13H,3,8-9,14-21H2.
What are the key properties of 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 428.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylidenepiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 15105351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).