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

C22H28F3N3O — CID 175834700

IUPAC1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
SMILESCCn1cccc(N(c2ccc3c(c2)CN(CCC(F)(F)F)CC3)C(C)C)c1=O
InChIInChI=1S/C22H28F3N3O/c1-4-27-11-5-6-20(21(27)29)28(16(2)3)19-8-7-17-9-12-26(15-18(17)14-19)13-10-22(23,24)25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3
InChIKeyOYFQBSUBTJXSHO-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.73
Rot. Bonds6

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

1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one (PubChem CID 175834700) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
PubChem CID175834700
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
SMILESCCn1cccc(N(c2ccc3c(c2)CN(CCC(F)(F)F)CC3)C(C)C)c1=O
InChIInChI=1S/C22H28F3N3O/c1-4-27-11-5-6-20(21(27)29)28(16(2)3)19-8-7-17-9-12-26(15-18(17)14-19)13-10-22(23,24)25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3
InChIKeyOYFQBSUBTJXSHO-UHFFFAOYSA-N
XLogP4.73
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one
CID 175834721
3-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-propan-2-ylamino]-1-propylpyridin-2-one
CID 175834705
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
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
7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
5-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(1,1,3,3-tetradeuteriopropan-2-yl)amino]-1-methylpyridin-2-one
CID 168873678
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-ethyl-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-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one (CID 175834700) is 1-ethyl-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-ethyl-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-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one is CCn1cccc(N(c2ccc3c(c2)CN(CCC(F)(F)F)CC3)C(C)C)c1=O.
What is the InChIKey of 1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one?
The InChIKey is OYFQBSUBTJXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-4-27-11-5-6-20(21(27)29)28(16(2)3)19-8-7-17-9-12-26(15-18(17)14-19)13-10-22(23,24)25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3.
What are the key properties of 1-ethyl-3-[propan-2-yl-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyridin-2-one?
1-ethyl-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 407.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-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 175834700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).