2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C27H24FN3O4 — CID 66829213

IUPAC2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCCc2ccc(Oc3ccc(C)nc3)c(F)c2)nc1=O
InChIInChI=1S/C27H24FN3O4/c1-17-3-5-21(16-29-17)35-25-8-4-18(13-23(25)28)10-12-34-26-15-24-22-7-6-20(33-2)14-19(22)9-11-31(24)27(32)30-26/h3-8,13-16H,9-12H2,1-2H3
InChIKeyQSXUJDALKLBVOA-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.73
Rot. Bonds7

About 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 66829213) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID66829213
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCCc2ccc(Oc3ccc(C)nc3)c(F)c2)nc1=O
InChIInChI=1S/C27H24FN3O4/c1-17-3-5-21(16-29-17)35-25-8-4-18(13-23(25)28)10-12-34-26-15-24-22-7-6-20(33-2)14-19(22)9-11-31(24)27(32)30-26/h3-8,13-16H,9-12H2,1-2H3
InChIKeyQSXUJDALKLBVOA-UHFFFAOYSA-N
XLogP4.73
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 66827049
2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile
CID 123557607
2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 66829234
9-methoxy-2-(oxan-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242406
9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123518479
2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 7093146
9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123547540
[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methanol
CID 62074951
7-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 71240969
9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123151108
9,10-dimethoxy-2-(2-morpholin-4-ylethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 666085
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 66829213) is 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCCc2ccc(Oc3ccc(C)nc3)c(F)c2)nc1=O.
What is the InChIKey of 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QSXUJDALKLBVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-17-3-5-21(16-29-17)35-25-8-4-18(13-23(25)28)10-12-34-26-15-24-22-7-6-20(33-2)14-19(22)9-11-31(24)27(32)30-26/h3-8,13-16H,9-12H2,1-2H3.
What are the key properties of 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 473.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 66829213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).