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

C31H33F7N2O4 — CID 11527435

IUPAC11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-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)C(F)(F)C(F)(F)F)c2c(O)cc(O)cc21
InChIInChI=1S/C31H33F7N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-39-23-16-21(41)17-25(43)27(23)40(31(37,38)29(32,33)30(34,35)36)26-22(28(39)44)12-7-13-24(26)42/h7-8,10,12-14,16-17,41-43H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKeyIBEKLRHDDFEXOV-GNUCVDFRSA-N
MW630.60 g/mol
LogP9.11
Rot. Bonds10

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

11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 11527435) has the molecular formula C31H33F7N2O4 and a molecular weight of 630.60 g/mol. Its IUPAC name is 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one
PubChem CID11527435
Molecular FormulaC31H33F7N2O4
Molecular Weight630.60 g/mol
Exact Mass630.23
IUPAC Name11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-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)C(F)(F)C(F)(F)F)c2c(O)cc(O)cc21
InChIInChI=1S/C31H33F7N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-39-23-16-21(41)17-25(43)27(23)40(31(37,38)29(32,33)30(34,35)36)26-22(28(39)44)12-7-13-24(26)42/h7-8,10,12-14,16-17,41-43H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+
InChIKeyIBEKLRHDDFEXOV-GNUCVDFRSA-N
XLogP9.11
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 59.11
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one (CID 11527435) is 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-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)C(F)(F)C(F)(F)F)c2c(O)cc(O)cc21.
What is the InChIKey of 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IBEKLRHDDFEXOV-GNUCVDFRSA-N. The full InChI is InChI=1S/C31H33F7N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-39-23-16-21(41)17-25(43)27(23)40(31(37,38)29(32,33)30(34,35)36)26-22(28(39)44)12-7-13-24(26)42/h7-8,10,12-14,16-17,41-43H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+.
What are the key properties of 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one?
11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 630.60 g/mol, XLogP of 9.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3,10-trihydroxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 11527435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).