N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C23H27FN4O6S — CID 146363271

About N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 146363271) has the molecular formula C23H27FN4O6S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 146363271
• Molecular Formula: C23H27FN4O6S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.16
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• SMILES: Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CN(C(=O)C4CCCO4)CC2CO3)ccc1F
• InChI: InChI=1S/C23H27FN4O6S/c1-13-8-15(5-6-16(13)24)25-22(29)20-21-19(11-27(20)2)35(31,32)26-17-10-28(9-14(17)12-34-21)23(30)18-4-3-7-33-18/h5-6,8,11,14,17-18,26H,3-4,7,9-10,12H2,1-2H3,(H,25,29)
• InChIKey: UJFKGKRIAXTKRQ-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 146363271) is N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CN(C(=O)C4CCCO4)CC2CO3)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is UJFKGKRIAXTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O6S/c1-13-8-15(5-6-16(13)24)25-22(29)20-21-19(11-27(20)2)35(31,32)26-17-10-28(9-14(17)12-34-21)23(30)18-4-3-7-33-18/h5-6,8,11,14,17-18,26H,3-4,7,9-10,12H2,1-2H3,(H,25,29).

What are the key properties of N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 146363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).