[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate

C28H26F3N3O4 — CID 155434117

About [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate

[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate (PubChem CID 155434117) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate
• PubChem CID: 155434117
• Molecular Formula: C28H26F3N3O4
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• IUPAC Name: [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1ccc(F)cc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O
• InChI: InChI=1S/C28H26F3N3O4/c1-15(2)13-22(36)38-27-21(35)14-32-34-25(20-7-4-12-33(20)28(37)26(27)34)23(16-8-10-17(29)11-9-16)18-5-3-6-19(30)24(18)31/h3,5-6,8-11,14-15,20,23,25H,4,7,12-13H2,1-2H3/t20-,23-,25-/m1/s1
• InChIKey: HWORONSVHPFBIY-QFZRFWILSA-N
• XLogP: 4.60
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate?

The IUPAC name of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate (CID 155434117) is [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate.

What is the SMILES notation for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate?

The canonical SMILES for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate is CC(C)CC(=O)Oc1c2n(ncc1=O)[C@@H]([C@H](c1ccc(F)cc1)c1cccc(F)c1F)[C@H]1CCCN1C2=O.

What is the InChIKey of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate?

The InChIKey is HWORONSVHPFBIY-QFZRFWILSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-15(2)13-22(36)38-27-21(35)14-32-34-25(20-7-4-12-33(20)28(37)26(27)34)23(16-8-10-17(29)11-9-16)18-5-3-6-19(30)24(18)31/h3,5-6,8-11,14-15,20,23,25H,4,7,12-13H2,1-2H3/t20-,23-,25-/m1/s1.

What are the key properties of [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate?

[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate has a molecular weight of 525.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate is sourced from PubChem (CID 155434117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).