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

C26H28F3N3O5 — CID 164757471

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

(1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide (PubChem CID 164757471) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide
• PubChem CID: 164757471
• Molecular Formula: C26H28F3N3O5
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.20
• IUPAC Name: (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CO2
• InChI: InChI=1S/C26H28F3N3O5/c1-3-4-7-36-23-21-25(35)31-12-20(26(13-37-26)6-5-14(31)2)32(21)11-17(22(23)33)24(34)30-10-16-18(28)8-15(27)9-19(16)29/h8-9,11,14,20H,3-7,10,12-13H2,1-2H3,(H,30,34)/t14-,20+,26-/m0/s1
• InChIKey: XXAWFOLEVWNZMD-YMAGALGMSA-N
• XLogP: 3.32
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide (CID 164757471) is (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide.

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

The canonical SMILES for (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CO2.

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

The InChIKey is XXAWFOLEVWNZMD-YMAGALGMSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c1-3-4-7-36-23-21-25(35)31-12-20(26(13-37-26)6-5-14(31)2)32(21)11-17(22(23)33)24(34)30-10-16-18(28)8-15(27)9-19(16)29/h8-9,11,14,20H,3-7,10,12-13H2,1-2H3,(H,30,34)/t14-,20+,26-/m0/s1.

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

(1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13R)-6-butoxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-oxirane]-4-carboxamide is sourced from PubChem (CID 164757471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).