(2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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

C30H25FN4O4 — CID 164741396

About (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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

(2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 164741396) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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: (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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: 164741396
• Molecular Formula: C30H25FN4O4
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.19
• IUPAC Name: (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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: O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\COc1cc(F)ccc1[C@@H]2c1ccccn1
• InChI: InChI=1S/C30H25FN4O4/c31-22-11-12-23-26(18-22)38-17-7-6-15-33-20-35(27(23)24-10-4-5-14-32-24)34-16-13-25(36)29(28(34)30(33)37)39-19-21-8-2-1-3-9-21/h1-14,16,18,27H,15,17,19-20H2/b7-6-/t27-/m1/s1
• InChIKey: ORBORIGBEABXLG-HEAQOHGTSA-N
• XLogP: 4.05
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
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 (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 164741396) is (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\COc1cc(F)ccc1[C@@H]2c1ccccn1.

What is the InChIKey of (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 ORBORIGBEABXLG-HEAQOHGTSA-N. The full InChI is InChI=1S/C30H25FN4O4/c31-22-11-12-23-26(18-22)38-17-7-6-15-33-20-35(27(23)24-10-4-5-14-32-24)34-16-13-25(36)29(28(34)30(33)37)39-19-21-8-2-1-3-9-21/h1-14,16,18,27H,15,17,19-20H2/b7-6-/t27-/m1/s1.

What are the key properties of (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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?

(2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 524.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11Z)-6-fluoro-17-phenylmethoxy-2-pyridin-2-yl-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 164741396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).