(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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

C₂₆H₂₈F₂N₄O₅ — CID 170314621

About (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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'-ethyl-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 170314621) has the molecular formula C₂₆H₂₈F₂N₄O₅ and a molecular weight of 514.53 g/mol. Its IUPAC name is (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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'-ethyl-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: 170314621
• Molecular Formula: C₂₆H₂₈F₂N₄O₅
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.20
• IUPAC Name: (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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: CCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1
• InChI: InChI=1S/C26H28F2N4O5/c1-4-15-9-26(37-30-15)6-5-14(3)31-12-20(26)32-11-17(22(33)23(34)21(32)25(31)36)24(35)29-10-16-18(27)7-13(2)8-19(16)28/h7-8,11,14,20,34H,4-6,9-10,12H2,1-3H3,(H,29,35)/t14-,20+,26-/m0/s1
• InChIKey: NFMKJKINBVFVGV-YMAGALGMSA-N
• XLogP: 3.17
• 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	514.53
LogP ≤ 5	3.17
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'-ethyl-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'-ethyl-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 170314621) is (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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'-ethyl-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'-ethyl-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 CCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1.

What is the InChIKey of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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 NFMKJKINBVFVGV-YMAGALGMSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-4-15-9-26(37-30-15)6-5-14(3)31-12-20(26)32-11-17(22(33)23(34)21(32)25(31)36)24(35)29-10-16-18(27)7-13(2)8-19(16)28/h7-8,11,14,20,34H,4-6,9-10,12H2,1-3H3,(H,29,35)/t14-,20+,26-/m0/s1.

What are the key properties of (1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-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'-ethyl-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 514.53 g/mol, XLogP of 3.17, 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'-ethyl-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 170314621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170314621 — identifiers, structure, computed properties (public domain)

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