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

C20H24F2N4O — CID 55618338

IUPAC3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)c(F)c1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H24F2N4O/c21-15-9-7-14(13-16(15)22)8-10-19(27)25-12-4-5-17(25)20-24-23-18-6-2-1-3-11-26(18)20/h7,9,13,17H,1-6,8,10-12H2
InChIKeyATTRDOCCRWRHAC-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.58
Rot. Bonds4

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

3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 55618338) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID55618338
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(F)c(F)c1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H24F2N4O/c21-15-9-7-14(13-16(15)22)8-10-19(27)25-12-4-5-17(25)20-24-23-18-6-2-1-3-11-26(18)20/h7,9,13,17H,1-6,8,10-12H2
InChIKeyATTRDOCCRWRHAC-UHFFFAOYSA-N
XLogP3.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51308003
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528
2-[(3-methylphenyl)methylsulfanyl]-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 55618537
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
2-(3-bromophenoxy)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51728745
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
3-(4-methoxyphenyl)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95833837

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 55618338) is 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc(F)c(F)c1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ATTRDOCCRWRHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O/c21-15-9-7-14(13-16(15)22)8-10-19(27)25-12-4-5-17(25)20-24-23-18-6-2-1-3-11-26(18)20/h7,9,13,17H,1-6,8,10-12H2.
What are the key properties of 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 374.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 55618338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).