(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H30FN3O — CID 54596902

IUPAC(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(C(=O)c2ccc(F)cc2)C3)C1
InChIInChI=1S/C25H30FN3O/c1-18-3-2-12-29(18)24-11-14-27(17-24)23-9-6-21-16-28(13-10-20(21)15-23)25(30)19-4-7-22(26)8-5-19/h4-9,15,18,24H,2-3,10-14,16-17H2,1H3/t18-,24-/m0/s1
InChIKeyOHRDZNVXIPJCFY-UUOWRZLLSA-N
MW407.53 g/mol
LogP4.09
Rot. Bonds3

About (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 54596902) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID54596902
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(C(=O)c2ccc(F)cc2)C3)C1
InChIInChI=1S/C25H30FN3O/c1-18-3-2-12-29(18)24-11-14-27(17-24)23-9-6-21-16-28(13-10-20(21)15-23)25(30)19-4-7-22(26)8-5-19/h4-9,15,18,24H,2-3,10-14,16-17H2,1H3/t18-,24-/m0/s1
InChIKeyOHRDZNVXIPJCFY-UUOWRZLLSA-N
XLogP4.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 71293965
4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]benzamide
CID 67137204
6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 54670097
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67136858
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 25264119
4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 59401881
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59401884
4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 71624404
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]cyclopentanecarboxamide
CID 25264794
1-azabicyclo[2.1.0]pentane;(4-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 87786267
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 54596902) is (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(C(=O)c2ccc(F)cc2)C3)C1.
What is the InChIKey of (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is OHRDZNVXIPJCFY-UUOWRZLLSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-18-3-2-12-29(18)24-11-14-27(17-24)23-9-6-21-16-28(13-10-20(21)15-23)25(30)19-4-7-22(26)8-5-19/h4-9,15,18,24H,2-3,10-14,16-17H2,1H3/t18-,24-/m0/s1.
What are the key properties of (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 407.53 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 54596902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).