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

C25H26F2N4O6 — CID 176979964

About (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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 176979964) has the molecular formula C25H26F2N4O6 and a molecular weight of 516.50 g/mol. Its IUPAC name is (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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: 176979964
• Molecular Formula: C25H26F2N4O6
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.18
• IUPAC Name: (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• SMILES: CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCO)c2C3=O)C1
• InChI: InChI=1S/C25H26F2N4O6/c1-13-8-25(37-29-13)6-5-14(2)30-11-19(25)31-10-17(21(33)22(36-12-32)20(31)24(30)35)23(34)28-9-15-3-4-16(26)7-18(15)27/h3-4,7,10,14,19,32H,5-6,8-9,11-12H2,1-2H3,(H,28,34)/t14-,19+,25-/m0/s1
• InChIKey: SPXVSEKFXARKGT-FSKGLPCWSA-N
• XLogP: 2.10
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 176979964) is (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCO)c2C3=O)C1.

What is the InChIKey of (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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 SPXVSEKFXARKGT-FSKGLPCWSA-N. The full InChI is InChI=1S/C25H26F2N4O6/c1-13-8-25(37-29-13)6-5-14(2)30-11-19(25)31-10-17(21(33)22(36-12-32)20(31)24(30)35)23(34)28-9-15-3-4-16(26)7-18(15)27/h3-4,7,10,14,19,32H,5-6,8-9,11-12H2,1-2H3,(H,28,34)/t14-,19+,25-/m0/s1.

What are the key properties of (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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 516.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-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 176979964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).