3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one

C22H19ClF2N2O2 — CID 11292964

IUPAC3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one
SMILESO=c1c(Cl)c(OCc2ccc(F)cc2F)ccn1Cc1cccc2c1CCNC2
InChIInChI=1S/C22H19ClF2N2O2/c23-21-20(29-13-16-4-5-17(24)10-19(16)25)7-9-27(22(21)28)12-15-3-1-2-14-11-26-8-6-18(14)15/h1-5,7,9-10,26H,6,8,11-13H2
InChIKeyZRMQYTPALIALTR-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.05
Rot. Bonds5

About 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one (PubChem CID 11292964) has the molecular formula C22H19ClF2N2O2 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one
PubChem CID11292964
Molecular FormulaC22H19ClF2N2O2
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one
SMILESO=c1c(Cl)c(OCc2ccc(F)cc2F)ccn1Cc1cccc2c1CCNC2
InChIInChI=1S/C22H19ClF2N2O2/c23-21-20(29-13-16-4-5-17(24)10-19(16)25)7-9-27(22(21)28)12-15-3-1-2-14-11-26-8-6-18(14)15/h1-5,7,9-10,26H,6,8,11-13H2
InChIKeyZRMQYTPALIALTR-UHFFFAOYSA-N
XLogP4.05
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one?
The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one (CID 11292964) is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one is O=c1c(Cl)c(OCc2ccc(F)cc2F)ccn1Cc1cccc2c1CCNC2.
What is the InChIKey of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one?
The InChIKey is ZRMQYTPALIALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O2/c23-21-20(29-13-16-4-5-17(24)10-19(16)25)7-9-27(22(21)28)12-15-3-1-2-14-11-26-8-6-18(14)15/h1-5,7,9-10,26H,6,8,11-13H2.
What are the key properties of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one?
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one has a molecular weight of 416.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyridin-2-one is sourced from PubChem (CID 11292964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).