8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one

C25H23ClF2N2O2 — CID 90246159

IUPAC8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one
SMILESCc1cc(C)c(CN2CC(F)(F)c3ccc(C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C25H23ClF2N2O2/c1-15-9-10-20-21(22(15)26)24(31)30(14-25(20,27)28)12-19-16(2)11-17(3)29-23(19)32-13-18-7-5-4-6-8-18/h4-11H,12-14H2,1-3H3
InChIKeyWILPOZXPSXZKDL-UHFFFAOYSA-N
MW456.92 g/mol
LogP5.99
Rot. Bonds5

About 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one (PubChem CID 90246159) has the molecular formula C25H23ClF2N2O2 and a molecular weight of 456.92 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one
PubChem CID90246159
Molecular FormulaC25H23ClF2N2O2
Molecular Weight456.92 g/mol
Exact Mass456.14
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one
SMILESCc1cc(C)c(CN2CC(F)(F)c3ccc(C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C25H23ClF2N2O2/c1-15-9-10-20-21(22(15)26)24(31)30(14-25(20,27)28)12-19-16(2)11-17(3)29-23(19)32-13-18-7-5-4-6-8-18/h4-11H,12-14H2,1-3H3
InChIKeyWILPOZXPSXZKDL-UHFFFAOYSA-N
XLogP5.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one (CID 90246159) is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one is Cc1cc(C)c(CN2CC(F)(F)c3ccc(C)c(Cl)c3C2=O)c(OCc2ccccc2)n1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one?
The InChIKey is WILPOZXPSXZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O2/c1-15-9-10-20-21(22(15)26)24(31)30(14-25(20,27)28)12-19-16(2)11-17(3)29-23(19)32-13-18-7-5-4-6-8-18/h4-11H,12-14H2,1-3H3.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one has a molecular weight of 456.92 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methyl-3H-isoquinolin-1-one is sourced from PubChem (CID 90246159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).