1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C18H21F3N2O4 — CID 110343894

IUPAC1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCCN1C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H21F3N2O4/c1-26-14-8-11-5-7-22(10-12(11)9-15(14)27-2)16(24)13-4-3-6-23(13)17(25)18(19,20)21/h8-9,13H,3-7,10H2,1-2H3
InChIKeyRNPFAHVKAMZQEY-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.14
Rot. Bonds3

About 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 110343894) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID110343894
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCCN1C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H21F3N2O4/c1-26-14-8-11-5-7-22(10-12(11)9-15(14)27-2)16(24)13-4-3-6-23(13)17(25)18(19,20)21/h8-9,13H,3-7,10H2,1-2H3
InChIKeyRNPFAHVKAMZQEY-UHFFFAOYSA-N
XLogP2.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 41067841
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
(2-aminocyclopentyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119679759
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
2,2,2-trifluoro-1-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110343907
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 110343894) is 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is COc1cc2c(cc1OC)CN(C(=O)C1CCCN1C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RNPFAHVKAMZQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-26-14-8-11-5-7-22(10-12(11)9-15(14)27-2)16(24)13-4-3-6-23(13)17(25)18(19,20)21/h8-9,13H,3-7,10H2,1-2H3.
What are the key properties of 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 386.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 110343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).