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

C19H17F2NO — CID 174788399

IUPAC1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline
SMILESCOc1cc2cc(-c3ccc(C(C)C)cc3)nc(F)c2cc1F
InChIInChI=1S/C19H17F2NO/c1-11(2)12-4-6-13(7-5-12)17-8-14-9-18(23-3)16(20)10-15(14)19(21)22-17/h4-11H,1-3H3
InChIKeyLILKOTLODCGEDH-UHFFFAOYSA-N
MW313.35 g/mol
LogP5.31
Rot. Bonds3

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

1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline (PubChem CID 174788399) has the molecular formula C19H17F2NO and a molecular weight of 313.35 g/mol. Its IUPAC name is 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline.

Molecular Properties

Compound Name1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline
PubChem CID174788399
Molecular FormulaC19H17F2NO
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline
SMILESCOc1cc2cc(-c3ccc(C(C)C)cc3)nc(F)c2cc1F
InChIInChI=1S/C19H17F2NO/c1-11(2)12-4-6-13(7-5-12)17-8-14-9-18(23-3)16(20)10-15(14)19(21)22-17/h4-11H,1-3H3
InChIKeyLILKOTLODCGEDH-UHFFFAOYSA-N
XLogP5.31
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-difluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline
CID 70979158
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
CID 86683187
5-(4-chloro-6-fluoro-7-methoxyquinolin-2-yl)pyridin-2-amine
CID 177173158
2-fluoro-3-methoxy-6-(4-methylphenyl)pyridine
CID 144602971
4-(3-fluoro-4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 59333191
4-(3-fluoro-4-methoxyphenyl)-2-methoxy-6-methylpyrimidine
CID 116896805
3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
CID 25165022
2-(4-fluorophenyl)-6,7-dimethoxy-4-methylquinoline
CID 102444237
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
2-[6-(azetidin-1-yl)-3-pyridinyl]-4-chloro-6-fluoro-7-methoxyquinoline
CID 177172502
4-chloro-6-fluoro-7-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)quinoline
CID 177174040

Frequently Asked Questions

What is the IUPAC name of 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline?
The IUPAC name of 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline (CID 174788399) is 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline.
What is the SMILES notation for 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline?
The canonical SMILES for 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline is COc1cc2cc(-c3ccc(C(C)C)cc3)nc(F)c2cc1F.
What is the InChIKey of 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline?
The InChIKey is LILKOTLODCGEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO/c1-11(2)12-4-6-13(7-5-12)17-8-14-9-18(23-3)16(20)10-15(14)19(21)22-17/h4-11H,1-3H3.
What are the key properties of 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline?
1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline has a molecular weight of 313.35 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-difluoro-6-methoxy-3-(4-propan-2-ylphenyl)isoquinoline is sourced from PubChem (CID 174788399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).