dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

C23H30FNO6 — CID 16759319

IUPACdimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
SMILESCCCCCCCC1=Cc2ccc(F)cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H30FNO6/c1-5-6-7-8-9-10-17-13-15-11-12-16(24)14-18(15)20(25(17)23(28)31-4)19(21(26)29-2)22(27)30-3/h11-14,19-20H,5-10H2,1-4H3
InChIKeyUAEUOVJVLJIELM-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.61
Rot. Bonds9

About dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate

dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate (PubChem CID 16759319) has the molecular formula C23H30FNO6 and a molecular weight of 435.49 g/mol. Its IUPAC name is dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
PubChem CID16759319
Molecular FormulaC23H30FNO6
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Namedimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
SMILESCCCCCCCC1=Cc2ccc(F)cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIInChI=1S/C23H30FNO6/c1-5-6-7-8-9-10-17-13-15-11-12-16(24)14-18(15)20(25(17)23(28)31-4)19(21(26)29-2)22(27)30-3/h11-14,19-20H,5-10H2,1-4H3
InChIKeyUAEUOVJVLJIELM-UHFFFAOYSA-N
XLogP4.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate (CID 16759319) is dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate is CCCCCCCC1=Cc2ccc(F)cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC.
What is the InChIKey of dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
The InChIKey is UAEUOVJVLJIELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO6/c1-5-6-7-8-9-10-17-13-15-11-12-16(24)14-18(15)20(25(17)23(28)31-4)19(21(26)29-2)22(27)30-3/h11-14,19-20H,5-10H2,1-4H3.
What are the key properties of dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate?
dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate has a molecular weight of 435.49 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate is sourced from PubChem (CID 16759319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).