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

C27H26ClF3N2O3 — CID 86723710

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

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 86723710) has the molecular formula C27H26ClF3N2O3 and a molecular weight of 518.96 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 86723710
• Molecular Formula: C27H26ClF3N2O3
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.16
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3ccc(OC(C)C(F)(F)F)c(Cl)c3C2=O)c(OCc2ccccc2)n1
• InChI: InChI=1S/C27H26ClF3N2O3/c1-16-13-17(2)32-25(35-15-19-7-5-4-6-8-19)21(16)14-33-12-11-20-9-10-22(24(28)23(20)26(33)34)36-18(3)27(29,30)31/h4-10,13,18H,11-12,14-15H2,1-3H3
• InChIKey: MCGMHGXQXQPUBU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (CID 86723710) is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(C)C(F)(F)F)c(Cl)c3C2=O)c(OCc2ccccc2)n1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

The InChIKey is MCGMHGXQXQPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O3/c1-16-13-17(2)32-25(35-15-19-7-5-4-6-8-19)21(16)14-33-12-11-20-9-10-22(24(28)23(20)26(33)34)36-18(3)27(29,30)31/h4-10,13,18H,11-12,14-15H2,1-3H3.

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 518.96 g/mol, XLogP of 6.46, 7 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]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86723710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).