1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one

C21H26F3N3O — CID 175834721

IUPAC1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
SMILESCC(C)N(c1ccc2c(c1)CN(CCC(F)(F)F)CC2)c1cccn(C)c1=O
InChIInChI=1S/C21H26F3N3O/c1-15(2)27(19-5-4-10-25(3)20(19)28)18-7-6-16-8-11-26(14-17(16)13-18)12-9-21(22,23)24/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
InChIKeyDACBATMTIQQQMY-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.24
Rot. Bonds5

About 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one

1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one (PubChem CID 175834721) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
PubChem CID175834721
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
SMILESCC(C)N(c1ccc2c(c1)CN(CCC(F)(F)F)CC2)c1cccn(C)c1=O
InChIInChI=1S/C21H26F3N3O/c1-15(2)27(19-5-4-10-25(3)20(19)28)18-7-6-16-8-11-26(14-17(16)13-18)12-9-21(22,23)24/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
InChIKeyDACBATMTIQQQMY-UHFFFAOYSA-N
XLogP4.24
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one with MolForge

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Related Compounds

1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
CID 175834700
3-[[2-(cyclobutylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
CID 175834717
3-[[2-[2-(cyclopropylmethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-methylpyridin-2-one
CID 175834716
3-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-propylpyridin-2-one
CID 175834705
2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline
CID 102386513
2-(cyclopropylmethyl)-N-(1,3-dimethylpyrazol-4-yl)-N-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705903
7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 171523202
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one
CID 168873678
7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82582032
2-tert-butyl-6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 129100146
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,1,3,3-pentadeuteriopropan-2-yl)amino]-1-(dideuteriomethyl)pyridin-2-one
CID 168873681

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one?
The IUPAC name of 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one (CID 175834721) is 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one?
The canonical SMILES for 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one is CC(C)N(c1ccc2c(c1)CN(CCC(F)(F)F)CC2)c1cccn(C)c1=O.
What is the InChIKey of 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one?
The InChIKey is DACBATMTIQQQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-15(2)27(19-5-4-10-25(3)20(19)28)18-7-6-16-8-11-26(14-17(16)13-18)12-9-21(22,23)24/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3.
What are the key properties of 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one?
1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one has a molecular weight of 393.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one is sourced from PubChem (CID 175834721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).