(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

C20H21FN2O — CID 70938127

IUPAC(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCN1C(=O)[C@H](c2ccc(-c3cccc(F)c3)cn2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H21FN2O/c1-23-18-8-3-2-7-16(18)19(20(23)24)17-10-9-14(12-22-17)13-5-4-6-15(21)11-13/h4-6,9-12,16,18-19H,2-3,7-8H2,1H3/t16-,18+,19+/m1/s1
InChIKeyIZWSZJAUJWGPJH-NEWSRXKRSA-N
MW324.40 g/mol
LogP4.00
Rot. Bonds2

About (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 70938127) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID70938127
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCN1C(=O)[C@H](c2ccc(-c3cccc(F)c3)cn2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H21FN2O/c1-23-18-8-3-2-7-16(18)19(20(23)24)17-10-9-14(12-22-17)13-5-4-6-15(21)11-13/h4-6,9-12,16,18-19H,2-3,7-8H2,1H3/t16-,18+,19+/m1/s1
InChIKeyIZWSZJAUJWGPJH-NEWSRXKRSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one with MolForge

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Related Compounds

(3S,3aR,6aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
CID 70925641
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492367
5-(3-fluorophenyl)-2-[(E)-2-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethenyl]pyridine
CID 143653955
(3R,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 148567975
(4S)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 143261960
(3R,3aS,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 142820781
(3S,3aS,4S,4aR,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 148747411
2-[5-(3-fluorophenyl)-2-pyridinyl]-1,5,5-trimethylpyrazolidin-3-one
CID 70936640
3-[6-[(2R)-1-methylpyrrolidin-2-yl]-3-pyridinyl]benzamide
CID 95813262
7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione
CID 123264758
2-cyclopentyl-5-(4-fluorophenyl)pyridine
CID 68657730
(Z)-[(3Z)-3-(aminomethylidene)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]methanamine
CID 143653790

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 70938127) is (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is CN1C(=O)[C@H](c2ccc(-c3cccc(F)c3)cn2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is IZWSZJAUJWGPJH-NEWSRXKRSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-23-18-8-3-2-7-16(18)19(20(23)24)17-10-9-14(12-22-17)13-5-4-6-15(21)11-13/h4-6,9-12,16,18-19H,2-3,7-8H2,1H3/t16-,18+,19+/m1/s1.
What are the key properties of (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 324.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 70938127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).