2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C27H19ClF4N2O2 — CID 151026627

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(CCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc2n1CCc1cc(F)ccc1-2
InChIInChI=1S/C27H19ClF4N2O2/c28-24-10-8-21(15-23(24)27(30,31)32)36-20-6-2-16(3-7-20)1-5-19-14-25-22-9-4-18(29)13-17(22)11-12-34(25)26(35)33-19/h2-4,6-10,13-15H,1,5,11-12H2
InChIKeyLZEMVVRIUHARSM-UHFFFAOYSA-N
MW514.91 g/mol
LogP6.86
Rot. Bonds5

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 151026627) has the molecular formula C27H19ClF4N2O2 and a molecular weight of 514.91 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID151026627
Molecular FormulaC27H19ClF4N2O2
Molecular Weight514.91 g/mol
Exact Mass514.11
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(CCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc2n1CCc1cc(F)ccc1-2
InChIInChI=1S/C27H19ClF4N2O2/c28-24-10-8-21(15-23(24)27(30,31)32)36-20-6-2-16(3-7-20)1-5-19-14-25-22-9-4-18(29)13-17(22)11-12-34(25)26(35)33-19/h2-4,6-10,13-15H,1,5,11-12H2
InChIKeyLZEMVVRIUHARSM-UHFFFAOYSA-N
XLogP6.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 151026627) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(CCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc2n1CCc1cc(F)ccc1-2.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is LZEMVVRIUHARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N2O2/c28-24-10-8-21(15-23(24)27(30,31)32)36-20-6-2-16(3-7-20)1-5-19-14-25-22-9-4-18(29)13-17(22)11-12-34(25)26(35)33-19/h2-4,6-10,13-15H,1,5,11-12H2.
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 514.91 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-9-fluoro-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 151026627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).