N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide

C20H18FIN2O — CID 19601663

IUPACN-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(CCCF)C(=O)c1cc2ccccc2c(-c2ccc(I)cc2)n1
InChIInChI=1S/C20H18FIN2O/c1-24(12-4-11-21)20(25)18-13-15-5-2-3-6-17(15)19(23-18)14-7-9-16(22)10-8-14/h2-3,5-10,13H,4,11-12H2,1H3
InChIKeyQJIFXKOIKACWEI-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.94
Rot. Bonds5

About N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide

N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide (PubChem CID 19601663) has the molecular formula C20H18FIN2O and a molecular weight of 448.28 g/mol. Its IUPAC name is N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide
PubChem CID19601663
Molecular FormulaC20H18FIN2O
Molecular Weight448.28 g/mol
Exact Mass448.04
IUPAC NameN-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(CCCF)C(=O)c1cc2ccccc2c(-c2ccc(I)cc2)n1
InChIInChI=1S/C20H18FIN2O/c1-24(12-4-11-21)20(25)18-13-15-5-2-3-6-17(15)19(23-18)14-7-9-16(22)10-8-14/h2-3,5-10,13H,4,11-12H2,1H3
InChIKeyQJIFXKOIKACWEI-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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Related Compounds

1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
CID 1345
N-[(2r)-Butan-2-Yl]-1-(2-Chlorophenyl)-N-Methylisoquinoline-3-Carboxamide
CID 24839733
(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
1-(2-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-isoquinolinecarboxamide
CID 15870543
1-Isoquinolinyl phenyl ketone
CID 280081
Rosettacin
CID 24813913
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide C-11
CID 450825
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
CID 6603767
1-(3-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-isoquinolinecarboxamide
CID 19601673
Pyridine amide, 32
CID 44237006
Pyridine amide, 33
CID 44237007
N-methyl N-phenylmethyl 1-(2-chloro phenyl) isoquinoline 3-carboxamide
CID 13272371

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide (CID 19601663) is N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide is CN(CCCF)C(=O)c1cc2ccccc2c(-c2ccc(I)cc2)n1.
What is the InChIKey of N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide?
The InChIKey is QJIFXKOIKACWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FIN2O/c1-24(12-4-11-21)20(25)18-13-15-5-2-3-6-17(15)19(23-18)14-7-9-16(22)10-8-14/h2-3,5-10,13H,4,11-12H2,1H3.
What are the key properties of N-(3-fluoropropyl)-1-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide?
N-(3-fluoropropyl)-1-(4-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-(4-iodophenyl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 19601663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).