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

C29H33F3N2O4 — CID 11562790

IUPAC1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2N(C(F)(F)F)c2c(O)cc(O)cc21
InChIInChI=1S/C29H33F3N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-33-23-16-21(35)17-25(37)27(23)34(29(30,31)32)26-22(28(33)38)12-7-13-24(26)36/h7-8,10,12-14,16-17,35-37H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKeyYZMVYQLHHLEZBK-GNUCVDFRSA-N
MW530.59 g/mol
LogP7.84
Rot. Bonds8

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

1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 11562790) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
PubChem CID11562790
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2N(C(F)(F)F)c2c(O)cc(O)cc21
InChIInChI=1S/C29H33F3N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-33-23-16-21(35)17-25(37)27(23)34(29(30,31)32)26-22(28(33)38)12-7-13-24(26)36/h7-8,10,12-14,16-17,35-37H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKeyYZMVYQLHHLEZBK-GNUCVDFRSA-N
XLogP7.84
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (CID 11562790) is 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2N(C(F)(F)F)c2c(O)cc(O)cc21.
What is the InChIKey of 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is YZMVYQLHHLEZBK-GNUCVDFRSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-33-23-16-21(35)17-25(37)27(23)34(29(30,31)32)26-22(28(33)38)12-7-13-24(26)36/h7-8,10,12-14,16-17,35-37H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+.
What are the key properties of 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 530.59 g/mol, XLogP of 7.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10-trihydroxy-11-(trifluoromethyl)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 11562790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).