8-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 45272216

IUPAC8-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cc(F)cc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C28H33FN2O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-31-23-15-21(32)16-25(34)27(23)30-26-22(28(31)35)13-20(29)14-24(26)33/h7,9,11,13-16,30,32-34H,5-6,8,10,12H2,1-4H3/b18-9+,19-11+
InChIKeyCGCYKCVCCXLWEB-ZYCAGONGSA-N
MW480.58 g/mol
LogP7.07
Rot. Bonds8

About 8-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

8-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 45272216) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 8-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 Name8-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 CID45272216
Molecular FormulaC28H33FN2O4
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name8-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cc(F)cc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C28H33FN2O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-31-23-15-21(32)16-25(34)27(23)30-26-22(28(31)35)13-20(29)14-24(26)33/h7,9,11,13-16,30,32-34H,5-6,8,10,12H2,1-4H3/b18-9+,19-11+
InChIKeyCGCYKCVCCXLWEB-ZYCAGONGSA-N
XLogP7.07
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-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 8-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 45272216) is 8-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 8-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 8-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)c2cc(F)cc(O)c2Nc2c(O)cc(O)cc21.
What is the InChIKey of 8-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 CGCYKCVCCXLWEB-ZYCAGONGSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-31-23-15-21(32)16-25(34)27(23)30-26-22(28(31)35)13-20(29)14-24(26)33/h7,9,11,13-16,30,32-34H,5-6,8,10,12H2,1-4H3/b18-9+,19-11+.
What are the key properties of 8-fluoro-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
8-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 8-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 45272216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).