4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one

C21H27FN4O2 — CID 134125975

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2NNC3CCCC(F)C32)C1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27FN4O2/c22-16-6-3-7-17-19(16)20(24-23-17)26-12-15(10-18(26)27)21(28)25-9-8-13-4-1-2-5-14(13)11-25/h1-2,4-5,15-17,19-20,23-24H,3,6-12H2
InChIKeyLARDQETZJVHLSQ-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.36
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one (PubChem CID 134125975) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one
PubChem CID134125975
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(C2NNC3CCCC(F)C32)C1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27FN4O2/c22-16-6-3-7-17-19(16)20(24-23-17)26-12-15(10-18(26)27)21(28)25-9-8-13-4-1-2-5-14(13)11-25/h1-2,4-5,15-17,19-20,23-24H,3,6-12H2
InChIKeyLARDQETZJVHLSQ-UHFFFAOYSA-N
XLogP1.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one with MolForge

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Related Compounds

(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 113186748
(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 42497316
5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)piperidin-2-one
CID 76986559
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 75466032
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189155
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
CID 129402879
1-cyclohexyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazolidin-2-one
CID 134800268
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-4-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 133108768
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one (CID 134125975) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one is O=C(C1CC(=O)N(C2NNC3CCCC(F)C32)C1)N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one?
The InChIKey is LARDQETZJVHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c22-16-6-3-7-17-19(16)20(24-23-17)26-12-15(10-18(26)27)21(28)25-9-8-13-4-1-2-5-14(13)11-25/h1-2,4-5,15-17,19-20,23-24H,3,6-12H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one has a molecular weight of 386.47 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 134125975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).