N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide

C21H21FN4O2S — CID 123153691

IUPACN-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(C)=O)ccc3F)c2c1
InChIInChI=1S/C21H21FN4O2S/c1-24-11-14(10-23)13-4-6-16-17(8-13)19(12-26(2)21(16)27)18-9-15(25-29(3)28)5-7-20(18)22/h4-12,14,23,25H,1-3H3/b23-10+,24-11+
InChIKeyYNCRXAFBIZROKT-HIWNQQMRSA-N
MW412.49 g/mol
LogP3.48
Rot. Bonds6

About N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide

N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (PubChem CID 123153691) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
PubChem CID123153691
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(C)=O)ccc3F)c2c1
InChIInChI=1S/C21H21FN4O2S/c1-24-11-14(10-23)13-4-6-16-17(8-13)19(12-26(2)21(16)27)18-9-15(25-29(3)28)5-7-20(18)22/h4-12,14,23,25H,1-3H3/b23-10+,24-11+
InChIKeyYNCRXAFBIZROKT-HIWNQQMRSA-N
XLogP3.48
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118021879
US10023592, Example 29
CID 118021357
US10023592, Example 74
CID 118021398
US10023592, Example 28
CID 118021399
US10023592, Example 77
CID 118021851
US10023592, Example 78
CID 118021984
US10023592, Example 9
CID 118022070
US10023592, Example 47
CID 118021529
US10023592, Example 58
CID 118021729
US10023592, Example 62
CID 118022020
US10023592, Example 37
CID 118022179
US10023592, Example 34
CID 118022436

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (CID 123153691) is N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(C)=O)ccc3F)c2c1.
What is the InChIKey of N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The InChIKey is YNCRXAFBIZROKT-HIWNQQMRSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-24-11-14(10-23)13-4-6-16-17(8-13)19(12-26(2)21(16)27)18-9-15(25-29(3)28)5-7-20(18)22/h4-12,14,23,25H,1-3H3/b23-10+,24-11+.
What are the key properties of N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide has a molecular weight of 412.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 123153691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).