(3R)-3-[3-(difluoromethoxy)phenyl]-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

C27H27F2N3O6 — CID 125429285

About (3R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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 125429285) has the molecular formula C27H27F2N3O6 and a molecular weight of 527.52 g/mol. Its IUPAC name is (3R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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: 125429285
• Molecular Formula: C27H27F2N3O6
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.19
• IUPAC Name: (3R)-3-[3-(difluoromethoxy)phenyl]-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](c1cccc(OC(F)F)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C27H27F2N3O6/c28-27(29)38-18-4-1-3-16(8-18)20(10-23(30)34)26-25(36)22(33)9-19(37-26)14-31-11-15-7-17(13-31)21-5-2-6-24(35)32(21)12-15/h1-6,8-9,15,17,20,27,36H,7,10-14H2,(H2,30,34)/t15-,17+,20-/m1/s1
• InChIKey: SIKVVYUWYCZFGP-OXFYSEKESA-N
• XLogP: 2.74
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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 125429285) is (3R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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](c1cccc(OC(F)F)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of (3R)-3-[3-(difluoromethoxy)phenyl]-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 SIKVVYUWYCZFGP-OXFYSEKESA-N. The full InChI is InChI=1S/C27H27F2N3O6/c28-27(29)38-18-4-1-3-16(8-18)20(10-23(30)34)26-25(36)22(33)9-19(37-26)14-31-11-15-7-17(13-31)21-5-2-6-24(35)32(21)12-15/h1-6,8-9,15,17,20,27,36H,7,10-14H2,(H2,30,34)/t15-,17+,20-/m1/s1.

What are the key properties of (3R)-3-[3-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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 527.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(difluoromethoxy)phenyl]-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 125429285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).