methyl 7-fluoroisoquinoline-1-carboxylate

C11H8FNO2 — CID 82572059

IUPACmethyl 7-fluoroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2ccc(F)cc12
InChIInChI=1S/C11H8FNO2/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10/h2-6H,1H3
InChIKeyBMXMWUVTSIRTMD-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.16
Rot. Bonds1

About methyl 7-fluoroisoquinoline-1-carboxylate

methyl 7-fluoroisoquinoline-1-carboxylate (PubChem CID 82572059) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is methyl 7-fluoroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoroisoquinoline-1-carboxylate
PubChem CID82572059
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Namemethyl 7-fluoroisoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2ccc(F)cc12
InChIInChI=1S/C11H8FNO2/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10/h2-6H,1H3
InChIKeyBMXMWUVTSIRTMD-UHFFFAOYSA-N
XLogP2.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 7-methylisoquinoline-1-carboxylate
CID 82572057
7-fluoroisoquinoline-1-carboxamide
CID 82573928
2-[(7-fluoroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571590
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
methyl 4-chloro-6-fluoronaphthalene-2-carboxylate
CID 90487890
3-(7-fluoroisoquinolin-1-yl)propanoic acid
CID 82577889
methyl 2-iodo-1H-pyrrolo[2,3-c]pyridine-7-carboxylate
CID 174253439
methyl 5-fluoro-1-(2-methylpropyl)indazole-3-carboxylate
CID 144672684
methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
CID 58894514

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoroisoquinoline-1-carboxylate?
The IUPAC name of methyl 7-fluoroisoquinoline-1-carboxylate (CID 82572059) is methyl 7-fluoroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 7-fluoroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 7-fluoroisoquinoline-1-carboxylate is COC(=O)c1nccc2ccc(F)cc12.
What is the InChIKey of methyl 7-fluoroisoquinoline-1-carboxylate?
The InChIKey is BMXMWUVTSIRTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-15-11(14)10-9-6-8(12)3-2-7(9)4-5-13-10/h2-6H,1H3.
What are the key properties of methyl 7-fluoroisoquinoline-1-carboxylate?
methyl 7-fluoroisoquinoline-1-carboxylate has a molecular weight of 205.19 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoroisoquinoline-1-carboxylate is sourced from PubChem (CID 82572059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).