(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid

C28H23FN2O6 — CID 58426768

About (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid

(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid (PubChem CID 58426768) has the molecular formula C28H23FN2O6 and a molecular weight of 502.50 g/mol. Its IUPAC name is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
• PubChem CID: 58426768
• Molecular Formula: C28H23FN2O6
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.15
• IUPAC Name: (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
• SMILES: CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3
• InChI: InChI=1S/C28H23FN2O6/c1-16(32)21-25(36-14-18-6-4-3-5-7-18)22-23-24(37-28(2,27(34)35)15-31(23)26(21)33)19(13-30-22)12-17-8-10-20(29)11-9-17/h3-11,13H,12,14-15H2,1-2H3,(H,34,35)/t28-/m1/s1
• InChIKey: SUFWCKGYVRWDQY-MUUNZHRXSA-N
• XLogP: 4.14
• TPSA: 107.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?

The IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid (CID 58426768) is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid.

What is the SMILES notation for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?

The canonical SMILES for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid is CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3.

What is the InChIKey of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?

The InChIKey is SUFWCKGYVRWDQY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23FN2O6/c1-16(32)21-25(36-14-18-6-4-3-5-7-18)22-23-24(37-28(2,27(34)35)15-31(23)26(21)33)19(13-30-22)12-17-8-10-20(29)11-9-17/h3-11,13H,12,14-15H2,1-2H3,(H,34,35)/t28-/m1/s1.

What are the key properties of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?

(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid has a molecular weight of 502.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid is sourced from PubChem (CID 58426768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).