1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline

C19H17F2NO2 — CID 70979158

IUPAC1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline
SMILESCOc1cc2cc(-c3ccc(OC(C)C)cc3)nc(F)c2cc1F
InChIInChI=1S/C19H17F2NO2/c1-11(2)24-14-6-4-12(5-7-14)17-8-13-9-18(23-3)16(20)10-15(13)19(21)22-17/h4-11H,1-3H3
InChIKeyLJVQZGSMRUBKJL-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.98
Rot. Bonds4

About 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline

1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline (PubChem CID 70979158) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline.

Molecular Properties

Compound Name1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline
PubChem CID70979158
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline
SMILESCOc1cc2cc(-c3ccc(OC(C)C)cc3)nc(F)c2cc1F
InChIInChI=1S/C19H17F2NO2/c1-11(2)24-14-6-4-12(5-7-14)17-8-13-9-18(23-3)16(20)10-15(13)19(21)22-17/h4-11H,1-3H3
InChIKeyLJVQZGSMRUBKJL-UHFFFAOYSA-N
XLogP4.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline?
The IUPAC name of 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline (CID 70979158) is 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline.
What is the SMILES notation for 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline?
The canonical SMILES for 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline is COc1cc2cc(-c3ccc(OC(C)C)cc3)nc(F)c2cc1F.
What is the InChIKey of 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline?
The InChIKey is LJVQZGSMRUBKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-11(2)24-14-6-4-12(5-7-14)17-8-13-9-18(23-3)16(20)10-15(13)19(21)22-17/h4-11H,1-3H3.
What are the key properties of 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline?
1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline has a molecular weight of 329.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline is sourced from PubChem (CID 70979158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).