7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline

C18H15BrFN — CID 138974704

IUPAC7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline
SMILESCCc1nc(-c2ccccc2C)cc2cc(F)c(Br)cc12
InChIInChI=1S/C18H15BrFN/c1-3-17-14-10-15(19)16(20)8-12(14)9-18(21-17)13-7-5-4-6-11(13)2/h4-10H,3H2,1-2H3
InChIKeyZGSQWVZAPGCASP-UHFFFAOYSA-N
MW344.23 g/mol
LogP5.67
Rot. Bonds2

About 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline

7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline (PubChem CID 138974704) has the molecular formula C18H15BrFN and a molecular weight of 344.23 g/mol. Its IUPAC name is 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline.

Molecular Properties

Compound Name7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline
PubChem CID138974704
Molecular FormulaC18H15BrFN
Molecular Weight344.23 g/mol
Exact Mass343.04
IUPAC Name7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline
SMILESCCc1nc(-c2ccccc2C)cc2cc(F)c(Br)cc12
InChIInChI=1S/C18H15BrFN/c1-3-17-14-10-15(19)16(20)8-12(14)9-18(21-17)13-7-5-4-6-11(13)2/h4-10H,3H2,1-2H3
InChIKeyZGSQWVZAPGCASP-UHFFFAOYSA-N
XLogP5.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Bromo-3-methylquinoline
CID 1236665
9-Bromoacridine
CID 15588290
(6-Bromo-2-isobutyl-4-phenylquinolin-3-yl)methylamine
CID 68832119
2-(4-Bromophenyl)quinoline
CID 1473444
2-Bromo-4-methylquinoline
CID 268970
6-Bromo-2-methylquinoline
CID 522885
3-Bromo-2-fluoroquinoline
CID 639439
2-(2-Fluorophenyl)-3-methylquinoline
CID 269180
6-Bromo-3-(cyclohexen-1-yl)-2-methylquinoline
CID 127051650
2-Bromo-6-phenylphenanthridine
CID 242399
2-[(E)-2-(4-bromophenyl)ethenyl]quinoline
CID 5463291
6-Bromo-2,4-diphenylquinoline
CID 632251

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline?
The IUPAC name of 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline (CID 138974704) is 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline.
What is the SMILES notation for 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline?
The canonical SMILES for 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline is CCc1nc(-c2ccccc2C)cc2cc(F)c(Br)cc12.
What is the InChIKey of 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline?
The InChIKey is ZGSQWVZAPGCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN/c1-3-17-14-10-15(19)16(20)8-12(14)9-18(21-17)13-7-5-4-6-11(13)2/h4-10H,3H2,1-2H3.
What are the key properties of 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline?
7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline has a molecular weight of 344.23 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-ethyl-6-fluoro-3-(2-methylphenyl)isoquinoline is sourced from PubChem (CID 138974704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).