12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide

C23H17FN4O3S2 — CID 22590026

IUPAC12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)N=C(c1ccc(F)cc1)CS3
InChIInChI=1S/C23H17FN4O3S2/c1-12-18-21(33-19(12)20(29)25-15-5-3-4-6-17(15)31-2)26-23-28(22(18)30)27-16(11-32-23)13-7-9-14(24)10-8-13/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyYNZRVFAYTNLPRE-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.52
Rot. Bonds4

About 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide

12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide (PubChem CID 22590026) has the molecular formula C23H17FN4O3S2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
PubChem CID22590026
Molecular FormulaC23H17FN4O3S2
Molecular Weight480.55 g/mol
Exact Mass480.07
IUPAC Name12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)N=C(c1ccc(F)cc1)CS3
InChIInChI=1S/C23H17FN4O3S2/c1-12-18-21(33-19(12)20(29)25-15-5-3-4-6-17(15)31-2)26-23-28(22(18)30)27-16(11-32-23)13-7-9-14(24)10-8-13/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyYNZRVFAYTNLPRE-UHFFFAOYSA-N
XLogP4.52
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The IUPAC name of 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide (CID 22590026) is 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide.
What is the SMILES notation for 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The canonical SMILES for 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide is COc1ccccc1NC(=O)c1sc2nc3n(c(=O)c2c1C)N=C(c1ccc(F)cc1)CS3.
What is the InChIKey of 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The InChIKey is YNZRVFAYTNLPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S2/c1-12-18-21(33-19(12)20(29)25-15-5-3-4-6-17(15)31-2)26-23-28(22(18)30)27-16(11-32-23)13-7-9-14(24)10-8-13/h3-10H,11H2,1-2H3,(H,25,29).
What are the key properties of 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide is sourced from PubChem (CID 22590026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).