(1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C24H27F4N5O6S — CID 155657773

About (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 155657773) has the molecular formula C24H27F4N5O6S and a molecular weight of 589.57 g/mol. Its IUPAC name is (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
• PubChem CID: 155657773
• Molecular Formula: C24H27F4N5O6S
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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@]2(C)CN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C[C@@H]2CO3)ccc1F
• InChI: InChI=1S/C24H27F4N5O6S/c1-12-7-15(5-6-16(12)25)30-20(34)18-19-17(9-32(18)4)40(37,38)31-23(3)11-33(8-14(23)10-39-19)22(36)21(35)29-13(2)24(26,27)28/h5-7,9,13-14,31H,8,10-11H2,1-4H3,(H,29,35)(H,30,34)/t13-,14-,23-/m1/s1
• InChIKey: ICEYDAIBSFWJNP-GJDIJTJZSA-N
• XLogP: 1.68
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 155657773) is (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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@]2(C)CN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C[C@@H]2CO3)ccc1F.

What is the InChIKey of (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?

The InChIKey is ICEYDAIBSFWJNP-GJDIJTJZSA-N. The full InChI is InChI=1S/C24H27F4N5O6S/c1-12-7-15(5-6-16(12)25)30-20(34)18-19-17(9-32(18)4)40(37,38)31-23(3)11-33(8-14(23)10-39-19)22(36)21(35)29-13(2)24(26,27)28/h5-7,9,13-14,31H,8,10-11H2,1-4H3,(H,29,35)(H,30,34)/t13-,14-,23-/m1/s1.

What are the key properties of (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-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)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155657773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).