(1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C26H30F3N3O6 — CID 169314913

About (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 169314913) has the molecular formula C26H30F3N3O6 and a molecular weight of 537.54 g/mol. Its IUPAC name is (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 169314913
• Molecular Formula: C26H30F3N3O6
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.21
• IUPAC Name: (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]1(O)CO
• InChI: InChI=1S/C26H30F3N3O6/c1-3-4-7-38-23-21-25(36)31-12-20(26(37,13-33)6-5-14(31)2)32(21)11-17(22(23)34)24(35)30-10-16-18(28)8-15(27)9-19(16)29/h8-9,11,14,20,33,37H,3-7,10,12-13H2,1-2H3,(H,30,35)/t14-,20+,26-/m0/s1
• InChIKey: IEDHEBQWFXZEQY-YMAGALGMSA-N
• XLogP: 2.28
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 169314913) is (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]1(O)CO.

What is the InChIKey of (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is IEDHEBQWFXZEQY-YMAGALGMSA-N. The full InChI is InChI=1S/C26H30F3N3O6/c1-3-4-7-38-23-21-25(36)31-12-20(26(37,13-33)6-5-14(31)2)32(21)11-17(22(23)34)24(35)30-10-16-18(28)8-15(27)9-19(16)29/h8-9,11,14,20,33,37H,3-7,10,12-13H2,1-2H3,(H,30,35)/t14-,20+,26-/m0/s1.

What are the key properties of (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13R)-6-butoxy-13-hydroxy-13-(hydroxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 169314913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).