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

C27H31FN4O — CID 15105350

IUPAC2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H31FN4O/c28-24-12-10-22(11-13-24)26(21-7-3-1-4-8-21)23-14-17-30(18-15-23)19-20-32-27(33)31-16-6-2-5-9-25(31)29-32/h1,3-4,7-8,10-13H,2,5-6,9,14-20H2
InChIKeyGTHIDMDUSXUFPG-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.51
Rot. Bonds5

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

2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 15105350) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]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-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID15105350
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C27H31FN4O/c28-24-12-10-22(11-13-24)26(21-7-3-1-4-8-21)23-14-17-30(18-15-23)19-20-32-27(33)31-16-6-2-5-9-25(31)29-32/h1,3-4,7-8,10-13H,2,5-6,9,14-20H2
InChIKeyGTHIDMDUSXUFPG-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]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-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 15105350) is 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]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-[(4-fluorophenyl)-phenylmethylidene]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-[(4-fluorophenyl)-phenylmethylidene]piperidin-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)c3ccc(F)cc3)CC2)nc2n1CCCCC2.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is GTHIDMDUSXUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-24-12-10-22(11-13-24)26(21-7-3-1-4-8-21)23-14-17-30(18-15-23)19-20-32-27(33)31-16-6-2-5-9-25(31)29-32/h1,3-4,7-8,10-13H,2,5-6,9,14-20H2.
What are the key properties of 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]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 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)-phenylmethylidene]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 15105350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).