(1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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

C28H34F3N3O6 — CID 169314879

About (1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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 169314879) has the molecular formula C28H34F3N3O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is (1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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: 169314879
• Molecular Formula: C28H34F3N3O6
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.24
• IUPAC Name: (1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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)CC(C)O
• InChI: InChI=1S/C28H34F3N3O6/c1-4-5-8-40-25-23-27(38)33-14-22(28(39,11-16(3)35)7-6-15(33)2)34(23)13-19(24(25)36)26(37)32-12-18-20(30)9-17(29)10-21(18)31/h9-10,13,15-16,22,35,39H,4-8,11-12,14H2,1-3H3,(H,32,37)/t15-,16?,22+,28+/m0/s1
• InChIKey: UIYNXACGSMZPTJ-YOHREDKESA-N
• XLogP: 3.06
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.06
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-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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 169314879) is (1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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)CC(C)O.

What is the InChIKey of (1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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 UIYNXACGSMZPTJ-YOHREDKESA-N. The full InChI is InChI=1S/C28H34F3N3O6/c1-4-5-8-40-25-23-27(38)33-14-22(28(39,11-16(3)35)7-6-15(33)2)34(23)13-19(24(25)36)26(37)32-12-18-20(30)9-17(29)10-21(18)31/h9-10,13,15-16,22,35,39H,4-8,11-12,14H2,1-3H3,(H,32,37)/t15-,16?,22+,28+/m0/s1.

What are the key properties of (1R,10S,13R)-6-butoxy-13-hydroxy-13-(2-hydroxypropyl)-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-(2-hydroxypropyl)-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 565.59 g/mol, XLogP of 3.06, 9 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-(2-hydroxypropyl)-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 169314879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).