8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one

C25H23ClF2N2O3 — CID 86723705

IUPAC8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(F)F)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C25H23ClF2N2O3/c1-15-12-16(2)29-23(32-14-17-6-4-3-5-7-17)19(15)13-30-11-10-18-8-9-20(33-25(27)28)22(26)21(18)24(30)31/h3-9,12,25H,10-11,13-14H2,1-2H3
InChIKeyDDUMMAZFXLQORU-UHFFFAOYSA-N
MW472.92 g/mol
LogP5.73
Rot. Bonds7

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

8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 86723705) has the molecular formula C25H23ClF2N2O3 and a molecular weight of 472.92 g/mol. Its IUPAC name is 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID86723705
Molecular FormulaC25H23ClF2N2O3
Molecular Weight472.92 g/mol
Exact Mass472.14
IUPAC Name8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(F)F)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C25H23ClF2N2O3/c1-15-12-16(2)29-23(32-14-17-6-4-3-5-7-17)19(15)13-30-11-10-18-8-9-20(33-25(27)28)22(26)21(18)24(30)31/h3-9,12,25H,10-11,13-14H2,1-2H3
InChIKeyDDUMMAZFXLQORU-UHFFFAOYSA-N
XLogP5.73
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 86723705) is 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(F)F)c(Cl)c3C2=O)c(OCc2ccccc2)n1.
What is the InChIKey of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DDUMMAZFXLQORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O3/c1-15-12-16(2)29-23(32-14-17-6-4-3-5-7-17)19(15)13-30-11-10-18-8-9-20(33-25(27)28)22(26)21(18)24(30)31/h3-9,12,25H,10-11,13-14H2,1-2H3.
What are the key properties of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 472.92 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86723705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).