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

C23H26FN3O3 — CID 110876105

IUPAC(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26FN3O3/c1-2-30-21-10-6-5-9-19(21)25-23(29)27-15-18(24)13-20(27)22(28)26-12-11-16-7-3-4-8-17(16)14-26/h3-10,18,20H,2,11-15H2,1H3,(H,25,29)/t18-,20-/m0/s1
InChIKeyNYSKDELXUPNODN-ICSRJNTNSA-N
MW411.48 g/mol
LogP3.61
Rot. Bonds4

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

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876105) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876105
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26FN3O3/c1-2-30-21-10-6-5-9-19(21)25-23(29)27-15-18(24)13-20(27)22(28)26-12-11-16-7-3-4-8-17(16)14-26/h3-10,18,20H,2,11-15H2,1H3,(H,25,29)/t18-,20-/m0/s1
InChIKeyNYSKDELXUPNODN-ICSRJNTNSA-N
XLogP3.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876130
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110876140
1-[(2-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61182751
4-cyclopropylidene-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 121187160
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethoxyphenyl)pyridine-2-carboxamide
CID 109192118
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
N-(2-ethoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147239
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 18078382
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876105) is (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide is CCOc1ccccc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is NYSKDELXUPNODN-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-2-30-21-10-6-5-9-19(21)25-23(29)27-15-18(24)13-20(27)22(28)26-12-11-16-7-3-4-8-17(16)14-26/h3-10,18,20H,2,11-15H2,1H3,(H,25,29)/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).