8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one

C29H24F2N4O2 — CID 123190676

IUPAC8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one
SMILESCCc1ccc2ccn(-c3ccc(F)cc3)c(=O)c2c1Nc1ccc(Oc2ccnc(N)c2C)c(F)c1
InChIInChI=1S/C29H24F2N4O2/c1-3-18-4-5-19-13-15-35(22-9-6-20(30)7-10-22)29(36)26(19)27(18)34-21-8-11-25(23(31)16-21)37-24-12-14-33-28(32)17(24)2/h4-16,34H,3H2,1-2H3,(H2,32,33)
InChIKeyJQVKQGVFMIMUGN-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.65
Rot. Bonds6

About 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one

8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one (PubChem CID 123190676) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one
PubChem CID123190676
Molecular FormulaC29H24F2N4O2
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one
SMILESCCc1ccc2ccn(-c3ccc(F)cc3)c(=O)c2c1Nc1ccc(Oc2ccnc(N)c2C)c(F)c1
InChIInChI=1S/C29H24F2N4O2/c1-3-18-4-5-19-13-15-35(22-9-6-20(30)7-10-22)29(36)26(19)27(18)34-21-8-11-25(23(31)16-21)37-24-12-14-33-28(32)17(24)2/h4-16,34H,3H2,1-2H3,(H2,32,33)
InChIKeyJQVKQGVFMIMUGN-UHFFFAOYSA-N
XLogP6.65
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510708
N-[4-[(2-amino-3-prop-1-ynyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155555771
8-[4-(5,6-diaminopyrimidin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 71510986
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 86288903
3-chloro-4-[2-fluoro-4-[[7-[(4-fluorophenyl)methyl]-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]pyridine-2-carboxamide
CID 89434317
N-[4-[(2-amino-3-cyano-4-pyridinyl)oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169150268
4-ethoxy-N-[3-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 156759319
[4-[3-[[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-4-ethoxy-2-oxo-1-pyridinyl]-2-fluorophenyl] dihydrogen phosphate
CID 155006610
6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
CID 11639894
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 167268113
N-[4-[[2-amino-3-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169150276
3-chloro-4-[4-[[6-[(dimethylamino)methyl]-7-(4-fluorophenyl)-8-oxo-2,7-naphthyridin-1-yl]amino]-2-fluorophenoxy]pyridine-2-carboxamide
CID 123197933

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one?
The IUPAC name of 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one (CID 123190676) is 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one.
What is the SMILES notation for 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one?
The canonical SMILES for 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one is CCc1ccc2ccn(-c3ccc(F)cc3)c(=O)c2c1Nc1ccc(Oc2ccnc(N)c2C)c(F)c1.
What is the InChIKey of 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one?
The InChIKey is JQVKQGVFMIMUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c1-3-18-4-5-19-13-15-35(22-9-6-20(30)7-10-22)29(36)26(19)27(18)34-21-8-11-25(23(31)16-21)37-24-12-14-33-28(32)17(24)2/h4-16,34H,3H2,1-2H3,(H2,32,33).
What are the key properties of 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one?
8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one has a molecular weight of 498.53 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-amino-3-methyl-4-pyridinyl)oxy]-3-fluoroanilino]-7-ethyl-2-(4-fluorophenyl)isoquinolin-1-one is sourced from PubChem (CID 123190676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).