(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide

C23H26FN3O2 — CID 110876090

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C23H26FN3O2/c1-15-6-5-9-20(16(15)2)25-23(29)27-14-19(24)12-21(27)22(28)26-11-10-17-7-3-4-8-18(17)13-26/h3-9,19,21H,10-14H2,1-2H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyYYKCDWCVQSBBGC-FPOVZHCZSA-N
MW395.48 g/mol
LogP3.83
Rot. Bonds2

About (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876090) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876090
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C23H26FN3O2/c1-15-6-5-9-20(16(15)2)25-23(29)27-14-19(24)12-21(27)22(28)26-11-10-17-7-3-4-8-18(17)13-26/h3-9,19,21H,10-14H2,1-2H3,(H,25,29)/t19-,21-/m0/s1
InChIKeyYYKCDWCVQSBBGC-FPOVZHCZSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(7-Fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 18782352
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
Csp-2503
CID 11291892
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 25199554
8-(8-Fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44438983
8-(5-Fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 44438988
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-naphthalen-1-ylacetamide
CID 2106714
Pyrrolidine-1,2-dicarboxylic acid 2-(4-methyl-benzylamide) 1-p-tolylamide
CID 3221243
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)acetamide
CID 6468687
(10aS)-2-(2-ethylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7714690
2-[1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16310352

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876090) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide is Cc1cccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)c1C.
What is the InChIKey of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is YYKCDWCVQSBBGC-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15-6-5-9-20(16(15)2)25-23(29)27-14-19(24)12-21(27)22(28)26-11-10-17-7-3-4-8-18(17)13-26/h3-9,19,21H,10-14H2,1-2H3,(H,25,29)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2,3-dimethylphenyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).