N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

C25H23FN4O3S2 — CID 18849367

About N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (PubChem CID 18849367) has the molecular formula C25H23FN4O3S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
• PubChem CID: 18849367
• Molecular Formula: C25H23FN4O3S2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc4c(c3c2=O)CCN(C)C4)cc1
• InChI: InChI=1S/C25H23FN4O3S2/c1-29-12-11-17-20(13-29)35-23-22(17)24(32)30(15-7-9-16(33-2)10-8-15)25(28-23)34-14-21(31)27-19-6-4-3-5-18(19)26/h3-10H,11-14H2,1-2H3,(H,27,31)
• InChIKey: NXMRMCBMSSQLBS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide (CID 18849367) is N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc4c(c3c2=O)CCN(C)C4)cc1.

What is the InChIKey of N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?

The InChIKey is NXMRMCBMSSQLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S2/c1-29-12-11-17-20(13-29)35-23-22(17)24(32)30(15-7-9-16(33-2)10-8-15)25(28-23)34-14-21(31)27-19-6-4-3-5-18(19)26/h3-10H,11-14H2,1-2H3,(H,27,31).

What are the key properties of N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide?

N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide has a molecular weight of 510.62 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 18849367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).