5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate

C24H31FN2O4 — CID 71660201

IUPAC5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate
SMILESCOc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccc(F)cc1)N(C)CC2
InChIInChI=1S/C24H31FN2O4/c1-27-13-12-17-15-22(29-2)23(30-3)16-20(17)21(27)7-5-4-6-14-31-24(28)26-19-10-8-18(25)9-11-19/h8-11,15-16,21H,4-7,12-14H2,1-3H3,(H,26,28)
InChIKeySUVIMOKYOBOOOZ-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.18
Rot. Bonds9

About 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate

5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate (PubChem CID 71660201) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate
PubChem CID71660201
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate
SMILESCOc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccc(F)cc1)N(C)CC2
InChIInChI=1S/C24H31FN2O4/c1-27-13-12-17-15-22(29-2)23(30-3)16-20(17)21(27)7-5-4-6-14-31-24(28)26-19-10-8-18(25)9-11-19/h8-11,15-16,21H,4-7,12-14H2,1-3H3,(H,26,28)
InChIKeySUVIMOKYOBOOOZ-UHFFFAOYSA-N
XLogP5.18
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate (CID 71660201) is 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate is COc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccc(F)cc1)N(C)CC2.
What is the InChIKey of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate?
The InChIKey is SUVIMOKYOBOOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-27-13-12-17-15-22(29-2)23(30-3)16-20(17)21(27)7-5-4-6-14-31-24(28)26-19-10-8-18(25)9-11-19/h8-11,15-16,21H,4-7,12-14H2,1-3H3,(H,26,28).
What are the key properties of 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate?
5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate has a molecular weight of 430.52 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)pentyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 71660201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).