7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one

C26H28F4N2O2 — CID 167379625

IUPAC7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCC(C)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4cc(F)ccc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C26H28F4N2O2/c1-16(2)17-8-10-32(11-9-17)14-19-5-4-18(12-24(19)34-26(28,29)30)23-15-31(3)25(33)22-13-20(27)6-7-21(22)23/h4-7,12-13,15-17H,8-11,14H2,1-3H3
InChIKeyUBAGYLKLLYGEAB-UHFFFAOYSA-N
MW476.51 g/mol
LogP6.11
Rot. Bonds5

About 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one

7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one (PubChem CID 167379625) has the molecular formula C26H28F4N2O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one
PubChem CID167379625
Molecular FormulaC26H28F4N2O2
Molecular Weight476.51 g/mol
Exact Mass476.21
IUPAC Name7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCC(C)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4cc(F)ccc34)cc2OC(F)(F)F)CC1
InChIInChI=1S/C26H28F4N2O2/c1-16(2)17-8-10-32(11-9-17)14-19-5-4-18(12-24(19)34-26(28,29)30)23-15-31(3)25(33)22-13-20(27)6-7-21(22)23/h4-7,12-13,15-17H,8-11,14H2,1-3H3
InChIKeyUBAGYLKLLYGEAB-UHFFFAOYSA-N
XLogP6.11
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]-2,7-naphthyridin-1-one
CID 167379558
3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-hydroxyethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 166729556
3-[4-[1-[2-[4-[[4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 163938392
3-[4-[1-[[2-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 166729740
3-[4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164720433
3-[4-[1-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164720100
3-[4-[4-[2-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione;3-[3-fluoro-4-[4-[2-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[4-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[3-fluoro-4-[4-[2-[1-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 165031652
3-[3-chloro-4-[4-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164720454
6-methyl-4-[4-(4-propan-2-ylpiperidine-1-carbonyl)-3-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-c]pyridin-7-one
CID 170020508
3-[4-[1-[1-[[4-(2,6-dimethyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164981902
3-[4-[4-[2-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164719724
N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-1-carboxamide;4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-[1-[[2-fluoro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide;4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-[1-[[4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide;3-[3-fluoro-4-[1-[1-[[4-(2-methyl-1-oxoisoquinolin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 165004884

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one (CID 167379625) is 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one is CC(C)C1CCN(Cc2ccc(-c3cn(C)c(=O)c4cc(F)ccc34)cc2OC(F)(F)F)CC1.
What is the InChIKey of 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The InChIKey is UBAGYLKLLYGEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O2/c1-16(2)17-8-10-32(11-9-17)14-19-5-4-18(12-24(19)34-26(28,29)30)23-15-31(3)25(33)22-13-20(27)6-7-21(22)23/h4-7,12-13,15-17H,8-11,14H2,1-3H3.
What are the key properties of 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one?
7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one has a molecular weight of 476.51 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-4-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]-3-(trifluoromethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 167379625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).