4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one

C18H28FN5O — CID 126899843

IUPAC4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C18H28FN5O/c19-11-14-10-18(25)24(12-14)15-5-8-22(9-6-15)13-17-21-20-16-4-2-1-3-7-23(16)17/h14-15H,1-13H2
InChIKeySPAFPKJWMOQLQY-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.79
Rot. Bonds4

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

4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 126899843) has the molecular formula C18H28FN5O and a molecular weight of 349.45 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID126899843
Molecular FormulaC18H28FN5O
Molecular Weight349.45 g/mol
Exact Mass349.23
IUPAC Name4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C18H28FN5O/c19-11-14-10-18(25)24(12-14)15-5-8-22(9-6-15)13-17-21-20-16-4-2-1-3-7-23(16)17/h14-15H,1-13H2
InChIKeySPAFPKJWMOQLQY-UHFFFAOYSA-N
XLogP1.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42892566
cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
cyclopropyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 53515801
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
1-[3-[1-(Cyclohexylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263077
5-oxo-1-propan-2-yl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 71897323
3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 131895799
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55618529

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one (CID 126899843) is 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one is O=C1CC(CF)CN1C1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is SPAFPKJWMOQLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O/c19-11-14-10-18(25)24(12-14)15-5-8-22(9-6-15)13-17-21-20-16-4-2-1-3-7-23(16)17/h14-15H,1-13H2.
What are the key properties of 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one?
4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 349.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126899843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).