4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide

C27H24FN3O3S — CID 90130105

IUPAC4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2F)cc1-c1nccc2ccccc12
InChIInChI=1S/C27H24FN3O3S/c1-18-8-9-20(16-24(18)26-22-7-3-2-6-19(22)12-13-29-26)30-27(32)23-11-10-21(17-25(23)28)31-14-4-5-15-35(31,33)34/h2-3,6-13,16-17H,4-5,14-15H2,1H3,(H,30,32)
InChIKeyHGIWLYPNLKGOGQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.53
Rot. Bonds4

About 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide

4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (PubChem CID 90130105) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
PubChem CID90130105
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2F)cc1-c1nccc2ccccc12
InChIInChI=1S/C27H24FN3O3S/c1-18-8-9-20(16-24(18)26-22-7-3-2-6-19(22)12-13-29-26)30-27(32)23-11-10-21(17-25(23)28)31-14-4-5-15-35(31,33)34/h2-3,6-13,16-17H,4-5,14-15H2,1H3,(H,30,32)
InChIKeyHGIWLYPNLKGOGQ-UHFFFAOYSA-N
XLogP5.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (CID 90130105) is 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2F)cc1-c1nccc2ccccc12.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The InChIKey is HGIWLYPNLKGOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-18-8-9-20(16-24(18)26-22-7-3-2-6-19(22)12-13-29-26)30-27(32)23-11-10-21(17-25(23)28)31-14-4-5-15-35(31,33)34/h2-3,6-13,16-17H,4-5,14-15H2,1H3,(H,30,32).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide has a molecular weight of 489.57 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is sourced from PubChem (CID 90130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).