N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide

C20H18FIN2O — CID 19601673

IUPACN-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(CCCF)C(=O)c1cc2ccccc2c(-c2cccc(I)c2)n1
InChIInChI=1S/C20H18FIN2O/c1-24(11-5-10-21)20(25)18-13-14-6-2-3-9-17(14)19(23-18)15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyKIEVJKCKQLQTJL-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.94
Rot. Bonds5

About N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide

N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide (PubChem CID 19601673) has the molecular formula C20H18FIN2O and a molecular weight of 448.28 g/mol. Its IUPAC name is N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide
PubChem CID19601673
Molecular FormulaC20H18FIN2O
Molecular Weight448.28 g/mol
Exact Mass448.04
IUPAC NameN-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(CCCF)C(=O)c1cc2ccccc2c(-c2cccc(I)c2)n1
InChIInChI=1S/C20H18FIN2O/c1-24(11-5-10-21)20(25)18-13-14-6-2-3-9-17(14)19(23-18)15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyKIEVJKCKQLQTJL-UHFFFAOYSA-N
XLogP4.94
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide (CID 19601673) is N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide is CN(CCCF)C(=O)c1cc2ccccc2c(-c2cccc(I)c2)n1.
What is the InChIKey of N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The InChIKey is KIEVJKCKQLQTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FIN2O/c1-24(11-5-10-21)20(25)18-13-14-6-2-3-9-17(14)19(23-18)15-7-4-8-16(22)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide?
N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 448.28 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoropropyl)-1-(3-iodophenyl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 19601673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).