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

C25H23ClF2N2O3 — CID 130322257

IUPAC8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2(F)F
InChIInChI=1S/C25H23ClF2N2O3/c1-15-11-16(2)29-23(33-13-17-7-5-4-6-8-17)18(15)12-30-14-25(27,28)19-9-10-20(32-3)22(26)21(19)24(30)31/h4-11H,12-14H2,1-3H3
InChIKeyMHDREFFLGFMBMP-UHFFFAOYSA-N
MW472.92 g/mol
LogP5.69
Rot. Bonds6

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

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one (PubChem CID 130322257) has the molecular formula C25H23ClF2N2O3 and a molecular weight of 472.92 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one
PubChem CID130322257
Molecular FormulaC25H23ClF2N2O3
Molecular Weight472.92 g/mol
Exact Mass472.14
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2(F)F
InChIInChI=1S/C25H23ClF2N2O3/c1-15-11-16(2)29-23(33-13-17-7-5-4-6-8-17)18(15)12-30-14-25(27,28)19-9-10-20(32-3)22(26)21(19)24(30)31/h4-11H,12-14H2,1-3H3
InChIKeyMHDREFFLGFMBMP-UHFFFAOYSA-N
XLogP5.69
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methoxy-3H-isoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one (CID 130322257) is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-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-methoxy-3H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one is COc1ccc2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2(F)F.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one?
The InChIKey is MHDREFFLGFMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O3/c1-15-11-16(2)29-23(33-13-17-7-5-4-6-8-17)18(15)12-30-14-25(27,28)19-9-10-20(32-3)22(26)21(19)24(30)31/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-methoxy-3H-isoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-4,4-difluoro-7-methoxy-3H-isoquinolin-1-one has a molecular weight of 472.92 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxy-3H-isoquinolin-1-one is sourced from PubChem (CID 130322257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).