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

C27H29F3N4O6 — CID 169314890

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

(1'R,5R,10'S)-6'-butoxy-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 169314890) 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-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• PubChem CID: 169314890
• Molecular Formula: C27H29F3N4O6
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.20
• IUPAC Name: (1'R,5R,10'S)-6'-butoxy-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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@@]12CC(=O)NO2
• InChI: InChI=1S/C27H29F3N4O6/c1-3-4-7-39-24-22-26(38)33-13-20(27(6-5-14(33)2)10-21(35)32-40-27)34(22)12-17(23(24)36)25(37)31-11-16-18(29)8-15(28)9-19(16)30/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3,(H,31,37)(H,32,35)/t14-,20+,27+/m0/s1
• InChIKey: WUDKGPUBFHBHOM-GLJIIUCCSA-N
• XLogP: 2.74
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
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 (1'R,5R,10'S)-6'-butoxy-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 169314890) is (1'R,5R,10'S)-6'-butoxy-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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@@]12CC(=O)NO2.

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

The InChIKey is WUDKGPUBFHBHOM-GLJIIUCCSA-N. The full InChI is InChI=1S/C27H29F3N4O6/c1-3-4-7-39-24-22-26(38)33-13-20(27(6-5-14(33)2)10-21(35)32-40-27)34(22)12-17(23(24)36)25(37)31-11-16-18(29)8-15(28)9-19(16)30/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3,(H,31,37)(H,32,35)/t14-,20+,27+/m0/s1.

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

(1'R,5R,10'S)-6'-butoxy-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-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 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,5R,10'S)-6'-butoxy-10'-methyl-3,5',8'-trioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 169314890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).