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

C28H30F2N4O6 — CID 169314555

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

(1'R,5R,10'S)-6'-butoxy-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (PubChem CID 169314555) has the molecular formula C28H30F2N4O6 and a molecular weight of 556.57 g/mol. Its IUPAC name is (1'R,5R,10'S)-6'-butoxy-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-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-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• PubChem CID: 169314555
• Molecular Formula: C28H30F2N4O6
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.21
• IUPAC Name: (1'R,5R,10'S)-6'-butoxy-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@@]12ON=C(C)C2=O
• InChI: InChI=1S/C28H30F2N4O6/c1-4-5-10-39-24-22-27(38)33-14-21(28(9-8-15(33)2)25(36)16(3)32-40-28)34(22)13-19(23(24)35)26(37)31-12-17-6-7-18(29)11-20(17)30/h6-7,11,13,15,21H,4-5,8-10,12,14H2,1-3H3,(H,31,37)/t15-,21+,28+/m0/s1
• InChIKey: WBYRHYPMVFZFNB-QKMYBKPUSA-N
• XLogP: 3.13
• TPSA: 119.30 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	556.57
LogP ≤ 5	3.13
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-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-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-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide (CID 169314555) is (1'R,5R,10'S)-6'-butoxy-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-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-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-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-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@@]12ON=C(C)C2=O.

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

The InChIKey is WBYRHYPMVFZFNB-QKMYBKPUSA-N. The full InChI is InChI=1S/C28H30F2N4O6/c1-4-5-10-39-24-22-27(38)33-14-21(28(9-8-15(33)2)25(36)16(3)32-40-28)34(22)13-19(23(24)35)26(37)31-12-17-6-7-18(29)11-20(17)30/h6-7,11,13,15,21H,4-5,8-10,12,14H2,1-3H3,(H,31,37)/t15-,21+,28+/m0/s1.

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

(1'R,5R,10'S)-6'-butoxy-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 3.13, 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-N-[(2,4-difluorophenyl)methyl]-3,10'-dimethyl-4,5',8'-trioxospiro[1,2-oxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide is sourced from PubChem (CID 169314555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).