(2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C27H25F2N3O5 — CID 167283482

About (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 167283482) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

• Compound Name: (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• PubChem CID: 167283482
• Molecular Formula: C27H25F2N3O5
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.18
• IUPAC Name: (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• SMILES: COC[C@@H]1/C=C/COc2c(ccc(F)c2F)[C@H](c2ccccc2C)N2CN1C(=O)c1c(O)c(=O)ccn12
• InChI: InChI=1S/C27H25F2N3O5/c1-16-6-3-4-8-18(16)23-19-9-10-20(28)22(29)26(19)37-13-5-7-17(14-36-2)30-15-32(23)31-12-11-21(33)25(34)24(31)27(30)35/h3-12,17,23,34H,13-15H2,1-2H3/b7-5+/t17-,23-/m0/s1
• InChIKey: WNYJTOSAQFLFMI-UPTLPTDJSA-N
• XLogP: 3.25
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The IUPAC name of (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 167283482) is (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

What is the SMILES notation for (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The canonical SMILES for (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is COC[C@@H]1/C=C/COc2c(ccc(F)c2F)[C@H](c2ccccc2C)N2CN1C(=O)c1c(O)c(=O)ccn12.

What is the InChIKey of (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The InChIKey is WNYJTOSAQFLFMI-UPTLPTDJSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-16-6-3-4-8-18(16)23-19-9-10-20(28)22(29)26(19)37-13-5-7-17(14-36-2)30-15-32(23)31-12-11-21(33)25(34)24(31)27(30)35/h3-12,17,23,34H,13-15H2,1-2H3/b7-5+/t17-,23-/m0/s1.

What are the key properties of (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

(2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 509.51 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11E,13S)-6,7-difluoro-17-hydroxy-13-(methoxymethyl)-2-(2-methylphenyl)-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 167283482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).