7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one

C24H19BrCl2F2N2O3 — CID 118572060

About 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one

7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118572060) has the molecular formula C24H19BrCl2F2N2O3 and a molecular weight of 572.23 g/mol. Its IUPAC name is 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 118572060
• Molecular Formula: C24H19BrCl2F2N2O3
• Molecular Weight: 572.23 g/mol
• Exact Mass: 569.99
• IUPAC Name: 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(OC(F)F)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1
• InChI: InChI=1S/C24H19BrCl2F2N2O3/c1-13-9-19(34-24(28)29)16(22(30-13)33-12-14-5-3-2-4-6-14)11-31-8-7-15-18(26)10-17(25)21(27)20(15)23(31)32/h2-6,9-10,24H,7-8,11-12H2,1H3
• InChIKey: LPPUQWLCSGPDCV-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.23
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 118572060) is 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(OC(F)F)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1.

What is the InChIKey of 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is LPPUQWLCSGPDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2F2N2O3/c1-13-9-19(34-24(28)29)16(22(30-13)33-12-14-5-3-2-4-6-14)11-31-8-7-15-18(26)10-17(25)21(27)20(15)23(31)32/h2-6,9-10,24H,7-8,11-12H2,1H3.

What are the key properties of 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one?

7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 572.23 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118572060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).