(10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C24H26F3N3O6 — CID 169236850

About (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 169236850) has the molecular formula C24H26F3N3O6 and a molecular weight of 509.48 g/mol. Its IUPAC name is (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 169236850
• Molecular Formula: C24H26F3N3O6
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.18
• IUPAC Name: (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: C[C@H]1CC[C@@H](COCCO)C2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
• InChI: InChI=1S/C24H26F3N3O6/c1-12-2-3-13(11-36-5-4-31)19-10-29(12)24(35)20-22(33)21(32)16(9-30(19)20)23(34)28-8-15-17(26)6-14(25)7-18(15)27/h6-7,9,12-13,19,31,33H,2-5,8,10-11H2,1H3,(H,28,34)/t12-,13-,19?/m0/s1
• InChIKey: FWYHSHVJLGXYEZ-LOAJIVSNSA-N
• XLogP: 1.71
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 169236850) is (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is C[C@H]1CC[C@@H](COCCO)C2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.

What is the InChIKey of (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is FWYHSHVJLGXYEZ-LOAJIVSNSA-N. The full InChI is InChI=1S/C24H26F3N3O6/c1-12-2-3-13(11-36-5-4-31)19-10-29(12)24(35)20-22(33)21(32)16(9-30(19)20)23(34)28-8-15-17(26)6-14(25)7-18(15)27/h6-7,9,12-13,19,31,33H,2-5,8,10-11H2,1H3,(H,28,34)/t12-,13-,19?/m0/s1.

What are the key properties of (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 169236850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).