1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C28H25F6N3O3 — CID 158762143

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(Nc3cc4c5c(c3)[C@@H]3CNCC[C@@H]3N5CCOC4)ccc2c1
InChIInChI=1S/C24H25N3O.C4F6O2/c1-2-4-17-11-19(6-5-16(17)3-1)26-20-12-18-15-28-10-9-27-23-7-8-25-14-22(23)21(13-20)24(18)27;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,11-13,22-23,25-26H,7-10,14-15H2;/t22-,23-;/m0./s1
InChIKeyIOUREPPPFPQGLH-SJEIDVEUSA-N
MW565.51 g/mol
LogP5.63
Rot. Bonds3

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 158762143) has the molecular formula C28H25F6N3O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID158762143
Molecular FormulaC28H25F6N3O3
Molecular Weight565.51 g/mol
Exact Mass565.18
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(Nc3cc4c5c(c3)[C@@H]3CNCC[C@@H]3N5CCOC4)ccc2c1
InChIInChI=1S/C24H25N3O.C4F6O2/c1-2-4-17-11-19(6-5-16(17)3-1)26-20-12-18-15-28-10-9-27-23-7-8-25-14-22(23)21(13-20)24(18)27;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,11-13,22-23,25-26H,7-10,14-15H2;/t22-,23-;/m0./s1
InChIKeyIOUREPPPFPQGLH-SJEIDVEUSA-N
XLogP5.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 158762143) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(Nc3cc4c5c(c3)[C@@H]3CNCC[C@@H]3N5CCOC4)ccc2c1.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is IOUREPPPFPQGLH-SJEIDVEUSA-N. The full InChI is InChI=1S/C24H25N3O.C4F6O2/c1-2-4-17-11-19(6-5-16(17)3-1)26-20-12-18-15-28-10-9-27-23-7-8-25-14-22(23)21(13-20)24(18)27;5-3(6,7)1(11)2(12)4(8,9)10/h1-6,11-13,22-23,25-26H,7-10,14-15H2;/t22-,23-;/m0./s1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 565.51 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-naphthalen-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 158762143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).