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

C25H25F3N4O5 — CID 170314513

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

(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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 170314513) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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: 170314513
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• SMILES: Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@]3(CC[C@@H]2C)CC(CF)=NO3)c(F)c1
• InChI: InChI=1S/C25H25F3N4O5/c1-12-5-17(27)15(18(28)6-12)9-29-23(35)16-10-32-19-11-31(24(36)20(32)22(34)21(16)33)13(2)3-4-25(19)7-14(8-26)30-37-25/h5-6,10,13,19,34H,3-4,7-9,11H2,1-2H3,(H,29,35)/t13-,19+,25-/m0/s1
• InChIKey: GDZDZNNWSZERNB-ZLWNONNNSA-N
• XLogP: 2.73
• TPSA: 113.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 170314513) is (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3[C@]3(CC[C@@H]2C)CC(CF)=NO3)c(F)c1.

What is the InChIKey of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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 GDZDZNNWSZERNB-ZLWNONNNSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-12-5-17(27)15(18(28)6-12)9-29-23(35)16-10-32-19-11-31(24(36)20(32)22(34)21(16)33)13(2)3-4-25(19)7-14(8-26)30-37-25/h5-6,10,13,19,34H,3-4,7-9,11H2,1-2H3,(H,29,35)/t13-,19+,25-/m0/s1.

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

(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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 518.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-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 170314513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).