(3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide

C26H24F3N3O5 — CID 125432895

About (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide

(3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 125432895) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

• Compound Name: (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
• PubChem CID: 125432895
• Molecular Formula: C26H24F3N3O5
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.17
• IUPAC Name: (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide
• SMILES: NC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C26H24F3N3O5/c27-18-5-14(6-19(28)24(18)29)17(8-22(30)34)26-25(36)21(33)7-16(37-26)12-31-9-13-4-15(11-31)20-2-1-3-23(35)32(20)10-13/h1-3,5-7,13,15,17,36H,4,8-12H2,(H2,30,34)/t13-,15+,17-/m1/s1
• InChIKey: UAKKUNKSBFIJSZ-UKPHBRMFSA-N
• XLogP: 2.55
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?

The IUPAC name of (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide (CID 125432895) is (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide.

What is the SMILES notation for (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?

The canonical SMILES for (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide is NC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?

The InChIKey is UAKKUNKSBFIJSZ-UKPHBRMFSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c27-18-5-14(6-19(28)24(18)29)17(8-22(30)34)26-25(36)21(33)7-16(37-26)12-31-9-13-4-15(11-31)20-2-1-3-23(35)32(20)10-13/h1-3,5-7,13,15,17,36H,4,8-12H2,(H2,30,34)/t13-,15+,17-/m1/s1.

What are the key properties of (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide?

(3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 515.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 125432895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).