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

C27H29F3N4O6 — CID 169314472

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

(1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 169314472) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

Molecular Properties

• Compound Name: (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• PubChem CID: 169314472
• Molecular Formula: C27H29F3N4O6
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.20
• IUPAC Name: (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-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@@]12ON=C(C)O2
• InChI: InChI=1S/C27H29F3N4O6/c1-4-5-8-38-24-22-26(37)33-13-21(27(7-6-14(33)2)39-15(3)32-40-27)34(22)12-18(23(24)35)25(36)31-11-17-19(29)9-16(28)10-20(17)30/h9-10,12,14,21H,4-8,11,13H2,1-3H3,(H,31,36)/t14-,21+,27+/m0/s1
• InChIKey: BUEFKWKIUSYMKD-LXCWDIJASA-N
• XLogP: 3.63
• TPSA: 111.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 169314472) is (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide.

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

The canonical SMILES for (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-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@@]12ON=C(C)O2.

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

The InChIKey is BUEFKWKIUSYMKD-LXCWDIJASA-N. The full InChI is InChI=1S/C27H29F3N4O6/c1-4-5-8-38-24-22-26(37)33-13-21(27(7-6-14(33)2)39-15(3)32-40-27)34(22)12-18(23(24)35)25(36)31-11-17-19(29)9-16(28)10-20(17)30/h9-10,12,14,21H,4-8,11,13H2,1-3H3,(H,31,36)/t14-,21+,27+/m0/s1.

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

(1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,5R,10'S)-6'-butoxy-3,10'-dimethyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 169314472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).