methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate

C16H10BrFN2O2 — CID 67961338

IUPACmethyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Br)cnc(-c3ccncc3F)c2c1
InChIInChI=1S/C16H10BrFN2O2/c1-22-16(21)9-2-3-10-12(6-9)15(20-7-13(10)17)11-4-5-19-8-14(11)18/h2-8H,1H3
InChIKeyOUUMPDJBWVRQHT-UHFFFAOYSA-N
MW361.17 g/mol
LogP3.98
Rot. Bonds2

About methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate

methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate (PubChem CID 67961338) has the molecular formula C16H10BrFN2O2 and a molecular weight of 361.17 g/mol. Its IUPAC name is methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate
PubChem CID67961338
Molecular FormulaC16H10BrFN2O2
Molecular Weight361.17 g/mol
Exact Mass359.99
IUPAC Namemethyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Br)cnc(-c3ccncc3F)c2c1
InChIInChI=1S/C16H10BrFN2O2/c1-22-16(21)9-2-3-10-12(6-9)15(20-7-13(10)17)11-4-5-19-8-14(11)18/h2-8H,1H3
InChIKeyOUUMPDJBWVRQHT-UHFFFAOYSA-N
XLogP3.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate (CID 67961338) is methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2c(Br)cnc(-c3ccncc3F)c2c1.
What is the InChIKey of methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate?
The InChIKey is OUUMPDJBWVRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O2/c1-22-16(21)9-2-3-10-12(6-9)15(20-7-13(10)17)11-4-5-19-8-14(11)18/h2-8H,1H3.
What are the key properties of methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate?
methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate has a molecular weight of 361.17 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 67961338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).