1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one

C26H35FN2O3 — CID 143447289

IUPAC1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)CC(C)(C)C)C2C(C)(C)F
InChIInChI=1S/C26H35FN2O3/c1-17-8-11-22(31-7)21(28-17)16-32-19-9-10-20-18(14-19)12-13-29(24(20)26(5,6)27)23(30)15-25(2,3)4/h8-11,14,24H,12-13,15-16H2,1-7H3
InChIKeyPLBDDNQJUGELAZ-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.59
Rot. Bonds6

About 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one

1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one (PubChem CID 143447289) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one
PubChem CID143447289
Molecular FormulaC26H35FN2O3
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)CC(C)(C)C)C2C(C)(C)F
InChIInChI=1S/C26H35FN2O3/c1-17-8-11-22(31-7)21(28-17)16-32-19-9-10-20-18(14-19)12-13-29(24(20)26(5,6)27)23(30)15-25(2,3)4/h8-11,14,24H,12-13,15-16H2,1-7H3
InChIKeyPLBDDNQJUGELAZ-UHFFFAOYSA-N
XLogP5.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-Fluoro-2-pyridinyl)methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162656165
cyclopropyl-[(8R)-6-(4-methoxy-2-methylphenyl)-8-phenyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridin-2-yl]methanone
CID 9549011
[2-(2-methoxyethoxy)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 91907675
1-(2-Ethoxy-5,6,7,8-tetrahydro-1,6-naphthyridin-6-YL)-2-(3-methoxyphenyl)ethan-1-one
CID 91917823
2-methoxy-1-[(8R)-6-(4-methoxy-2-methylphenyl)-8-phenyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridin-2-yl]ethanone
CID 9549004
US11992535, Example 1.19
CID 156525285
US11992535, Example 34.1
CID 156525351
1-[2-ethoxy-7,8-dihydro[1,6]naphthyridin-6(5H)-yl]-2-(4-methoxyphenyl)-1-ethanone
CID 91917824
[2-ethoxy-7,8-dihydro[1,6]naphthyridin-6(5H)-yl][1-(4-methoxyphenyl)cyclopropyl]methanone
CID 91917850
1-(2-Ethoxy-5,6,7,8-tetrahydro-1,6-naphthyridin-6-YL)-2-(3-methylphenoxy)ethan-1-one
CID 91917852
2,2,2-trifluoro-1-[(1S)-6-[(3-methoxy-6-methylpyridin-2-yl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 58858177
tert-butyl 6-[(3-methoxy-6-methylpyridin-2-yl)methoxy]-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58858198

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one (CID 143447289) is 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one is COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)CC(C)(C)C)C2C(C)(C)F.
What is the InChIKey of 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one?
The InChIKey is PLBDDNQJUGELAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-17-8-11-22(31-7)21(28-17)16-32-19-9-10-20-18(14-19)12-13-29(24(20)26(5,6)27)23(30)15-25(2,3)4/h8-11,14,24H,12-13,15-16H2,1-7H3.
What are the key properties of 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one?
1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one has a molecular weight of 442.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoropropan-2-yl)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 143447289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).