(1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

C25H25F3N4O6 — CID 170314681

About (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

(1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (PubChem CID 170314681) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• PubChem CID: 170314681
• Molecular Formula: C25H25F3N4O6
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.17
• IUPAC Name: (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• SMILES: COC1=NO[C@@]2(CC[C@H](CF)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1
• InChI: InChI=1S/C25H25F3N4O6/c1-12-5-16(27)14(17(28)6-12)9-29-23(35)15-10-32-18-11-31(24(36)20(32)22(34)21(15)33)13(8-26)3-4-25(18)7-19(37-2)30-38-25/h5-6,10,13,18,34H,3-4,7-9,11H2,1-2H3,(H,29,35)/t13-,18-,25+/m1/s1
• InChIKey: RPJRPMKLRCWKHV-RSNNCKTBSA-N
• XLogP: 2.32
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The IUPAC name of (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 170314681) is (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

What is the SMILES notation for (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The canonical SMILES for (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is COC1=NO[C@@]2(CC[C@H](CF)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1.

What is the InChIKey of (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The InChIKey is RPJRPMKLRCWKHV-RSNNCKTBSA-N. The full InChI is InChI=1S/C25H25F3N4O6/c1-12-5-16(27)14(17(28)6-12)9-29-23(35)15-10-32-18-11-31(24(36)20(32)22(34)21(15)33)13(8-26)3-4-25(18)7-19(37-2)30-38-25/h5-6,10,13,18,34H,3-4,7-9,11H2,1-2H3,(H,29,35)/t13-,18-,25+/m1/s1.

What are the key properties of (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

(1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide has a molecular weight of 534.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is sourced from PubChem (CID 170314681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).