2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

C29H37FN4O2 — CID 67836111

IUPAC2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C1N2CCCCCC2N(CCO)N1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H37FN4O2/c30-26-12-10-24(11-13-26)28(23-7-3-1-4-8-23)25-14-17-31(18-15-25)19-20-34-29(36)32-16-6-2-5-9-27(32)33(34)21-22-35/h1,3-4,7-8,10-13,27,35H,2,5-6,9,14-22H2
InChIKeyCHZKRCYNXNTSPW-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.57
Rot. Bonds7

About 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 67836111) has the molecular formula C29H37FN4O2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID67836111
Molecular FormulaC29H37FN4O2
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC Name2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C1N2CCCCCC2N(CCO)N1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H37FN4O2/c30-26-12-10-24(11-13-26)28(23-7-3-1-4-8-23)25-14-17-31(18-15-25)19-20-34-29(36)32-16-6-2-5-9-27(32)33(34)21-22-35/h1,3-4,7-8,10-13,27,35H,2,5-6,9,14-22H2
InChIKeyCHZKRCYNXNTSPW-UHFFFAOYSA-N
XLogP4.57
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one 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 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 67836111) is 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is O=C1N2CCCCCC2N(CCO)N1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is CHZKRCYNXNTSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2/c30-26-12-10-24(11-13-26)28(23-7-3-1-4-8-23)25-14-17-31(18-15-25)19-20-34-29(36)32-16-6-2-5-9-27(32)33(34)21-22-35/h1,3-4,7-8,10-13,27,35H,2,5-6,9,14-22H2.
What are the key properties of 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 492.64 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-1-(2-hydroxyethyl)-5,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 67836111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).