(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C25H29FN4O6S — CID 164731077

About (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 164731077) has the molecular formula C25H29FN4O6S and a molecular weight of 532.59 g/mol. Its IUPAC name is (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 164731077
• Molecular Formula: C25H29FN4O6S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-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)N[C@@H]2CN(C(=O)C45CC(CO4)C5)C[C@]2(C)CO3)ccc1F
• InChI: InChI=1S/C25H29FN4O6S/c1-14-6-16(4-5-17(14)26)27-22(31)20-21-18(9-29(20)3)37(33,34)28-19-10-30(12-24(19,2)13-35-21)23(32)25-7-15(8-25)11-36-25/h4-6,9,15,19,28H,7-8,10-13H2,1-3H3,(H,27,31)/t15?,19-,24-,25?/m1/s1
• InChIKey: SZJWQUULWAFLGF-WUHHWXERSA-N
• XLogP: 1.79
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The IUPAC name of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 164731077) is (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-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 (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-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)N[C@@H]2CN(C(=O)C45CC(CO4)C5)C[C@]2(C)CO3)ccc1F.

What is the InChIKey of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is SZJWQUULWAFLGF-WUHHWXERSA-N. The full InChI is InChI=1S/C25H29FN4O6S/c1-14-6-16(4-5-17(14)26)27-22(31)20-21-18(9-29(20)3)37(33,34)28-19-10-30(12-24(19,2)13-35-21)23(32)25-7-15(8-25)11-36-25/h4-6,9,15,19,28H,7-8,10-13H2,1-3H3,(H,27,31)/t15?,19-,24-,25?/m1/s1.

What are the key properties of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 164731077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).