9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C28H33FN2O4 — CID 45272217

About 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 45272217) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 45272217
• Molecular Formula: C28H33FN2O4
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2ccc(F)c(O)c2Nc2c(O)cc(O)cc21
• InChI: InChI=1S/C28H33FN2O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-31-23-15-20(32)16-24(33)26(23)30-25-21(28(31)35)11-12-22(29)27(25)34/h7,9,11-13,15-16,30,32-34H,5-6,8,10,14H2,1-4H3/b18-9+,19-13+
• InChIKey: PVMUWGZANHKMIT-RPSHFMPKSA-N
• XLogP: 7.07
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 45272217) is 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2ccc(F)c(O)c2Nc2c(O)cc(O)cc21.

What is the InChIKey of 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is PVMUWGZANHKMIT-RPSHFMPKSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-14-31-23-15-20(32)16-24(33)26(23)30-25-21(28(31)35)11-12-22(29)27(25)34/h7,9,11-13,15-16,30,32-34H,5-6,8,10,14H2,1-4H3/b18-9+,19-13+.

What are the key properties of 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?

9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 480.58 g/mol, XLogP of 7.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 45272217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).