5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline

C23H23FN2 — CID 23160741

IUPAC5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
SMILESCc1cccc2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnc12
InChIInChI=1S/C23H23FN2/c1-14-8-6-9-15-12-16(13-25-20(14)15)21-17-10-7-11-18(24)19(17)22(2,3)23(4,5)26-21/h6-13H,1-5H3
InChIKeySBRPSDCOTGHIOV-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.59
Rot. Bonds1

About 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline

5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline (PubChem CID 23160741) has the molecular formula C23H23FN2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline.

Molecular Properties

Compound Name5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
PubChem CID23160741
Molecular FormulaC23H23FN2
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Name5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
SMILESCc1cccc2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnc12
InChIInChI=1S/C23H23FN2/c1-14-8-6-9-15-12-16(13-25-20(14)15)21-17-10-7-11-18(24)19(17)22(2,3)23(4,5)26-21/h6-13H,1-5H3
InChIKeySBRPSDCOTGHIOV-UHFFFAOYSA-N
XLogP5.59
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline?
The IUPAC name of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline (CID 23160741) is 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline.
What is the SMILES notation for 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline?
The canonical SMILES for 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline is Cc1cccc2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnc12.
What is the InChIKey of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline?
The InChIKey is SBRPSDCOTGHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2/c1-14-8-6-9-15-12-16(13-25-20(14)15)21-17-10-7-11-18(24)19(17)22(2,3)23(4,5)26-21/h6-13H,1-5H3.
What are the key properties of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline?
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline has a molecular weight of 346.45 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline is sourced from PubChem (CID 23160741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).