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

C27H31FN4O — CID 70366791

IUPAC2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=Cc3ccccc3-c3ccc(F)cc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H31FN4O/c28-24-11-9-22(10-12-24)25-7-4-3-6-23(25)20-21-13-16-30(17-14-21)18-19-32-27(33)31-15-5-1-2-8-26(31)29-32/h3-4,6-7,9-12,20H,1-2,5,8,13-19H2
InChIKeyMGAFJBAUYZPWKG-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.76
Rot. Bonds5

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

2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 70366791) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-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-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID70366791
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=Cc3ccccc3-c3ccc(F)cc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H31FN4O/c28-24-11-9-22(10-12-24)25-7-4-3-6-23(25)20-21-13-16-30(17-14-21)18-19-32-27(33)31-15-5-1-2-8-26(31)29-32/h3-4,6-7,9-12,20H,1-2,5,8,13-19H2
InChIKeyMGAFJBAUYZPWKG-UHFFFAOYSA-N
XLogP4.76
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[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

Related Compounds

CID 15105343
CID 15105343
CID 15105344
CID 15105344
CID 15105345
CID 15105345
CID 15105349
CID 15105349
CID 15105350
CID 15105350
CID 15105351
CID 15105351
CID 15105355
CID 15105355
CID 176007575
CID 176007575
CID 25476308
CID 25476308
CID 121118266
CID 121118266
CID 121118274
CID 121118274
CID 13066769
CID 13066769

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-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-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 70366791) is 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-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-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-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-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(CCN2CCC(=Cc3ccccc3-c3ccc(F)cc3)CC2)nc2n1CCCCC2.
What is the InChIKey of 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is MGAFJBAUYZPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-24-11-9-22(10-12-24)25-7-4-3-6-23(25)20-21-13-16-30(17-14-21)18-19-32-27(33)31-15-5-1-2-8-26(31)29-32/h3-4,6-7,9-12,20H,1-2,5,8,13-19H2.
What are the key properties of 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 446.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-(4-fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 70366791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).