(3R)-3-(3,4-difluorophenyl)-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]propanamide

C26H25F2N3O5 — CID 125430597

About (3R)-3-(3,4-difluorophenyl)-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]propanamide

(3R)-3-(3,4-difluorophenyl)-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]propanamide (PubChem CID 125430597) has the molecular formula C26H25F2N3O5 and a molecular weight of 497.50 g/mol. Its IUPAC name is (3R)-3-(3,4-difluorophenyl)-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]propanamide.

Molecular Properties

• Compound Name: (3R)-3-(3,4-difluorophenyl)-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]propanamide
• PubChem CID: 125430597
• Molecular Formula: C26H25F2N3O5
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.18
• IUPAC Name: (3R)-3-(3,4-difluorophenyl)-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]propanamide
• SMILES: NC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C26H25F2N3O5/c27-19-5-4-15(7-20(19)28)18(9-23(29)33)26-25(35)22(32)8-17(36-26)13-30-10-14-6-16(12-30)21-2-1-3-24(34)31(21)11-14/h1-5,7-8,14,16,18,35H,6,9-13H2,(H2,29,33)/t14-,16+,18-/m1/s1
• InChIKey: RWCCDOQOAWBKJA-UWWQBHOKSA-N
• XLogP: 2.41
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-difluorophenyl)-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]propanamide?

The IUPAC name of (3R)-3-(3,4-difluorophenyl)-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]propanamide (CID 125430597) is (3R)-3-(3,4-difluorophenyl)-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]propanamide.

What is the SMILES notation for (3R)-3-(3,4-difluorophenyl)-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]propanamide?

The canonical SMILES for (3R)-3-(3,4-difluorophenyl)-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]propanamide is NC(=O)C[C@H](c1ccc(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-(3,4-difluorophenyl)-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]propanamide?

The InChIKey is RWCCDOQOAWBKJA-UWWQBHOKSA-N. The full InChI is InChI=1S/C26H25F2N3O5/c27-19-5-4-15(7-20(19)28)18(9-23(29)33)26-25(35)22(32)8-17(36-26)13-30-10-14-6-16(12-30)21-2-1-3-24(34)31(21)11-14/h1-5,7-8,14,16,18,35H,6,9-13H2,(H2,29,33)/t14-,16+,18-/m1/s1.

What are the key properties of (3R)-3-(3,4-difluorophenyl)-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]propanamide?

(3R)-3-(3,4-difluorophenyl)-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]propanamide has a molecular weight of 497.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3,4-difluorophenyl)-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]propanamide is sourced from PubChem (CID 125430597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).