methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate

C23H30FNO5 — CID 16759322

IUPACmethyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccc(F)cc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H30FNO5/c1-5-6-7-8-9-10-18-13-16-11-12-17(24)14-19(16)21(25(18)23(28)30-4)20(15(2)26)22(27)29-3/h11-14,20-21H,5-10H2,1-4H3
InChIKeyNHRFFJSVAGFLEX-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.03
Rot. Bonds9

About methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate

methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate (PubChem CID 16759322) has the molecular formula C23H30FNO5 and a molecular weight of 419.49 g/mol. Its IUPAC name is methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
PubChem CID16759322
Molecular FormulaC23H30FNO5
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Namemethyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCC1=Cc2ccc(F)cc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H30FNO5/c1-5-6-7-8-9-10-18-13-16-11-12-17(24)14-19(16)21(25(18)23(28)30-4)20(15(2)26)22(27)29-3/h11-14,20-21H,5-10H2,1-4H3
InChIKeyNHRFFJSVAGFLEX-UHFFFAOYSA-N
XLogP5.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate (CID 16759322) is methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate is CCCCCCCC1=Cc2ccc(F)cc2C(C(C(C)=O)C(=O)OC)N1C(=O)OC.
What is the InChIKey of methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
The InChIKey is NHRFFJSVAGFLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO5/c1-5-6-7-8-9-10-18-13-16-11-12-17(24)14-19(16)21(25(18)23(28)30-4)20(15(2)26)22(27)29-3/h11-14,20-21H,5-10H2,1-4H3.
What are the key properties of methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate?
methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 16759322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).