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

C30H27F6N3O3 — CID 159700627

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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.c1ccc(-c2cccc(Nc3cc4c5c(c3)[C@@H]3CNCC[C@@H]3N5CCOC4)c2)cc1
InChIInChI=1S/C26H27N3O.C4F6O2/c1-2-5-18(6-3-1)19-7-4-8-21(13-19)28-22-14-20-17-30-12-11-29-25-9-10-27-16-24(25)23(15-22)26(20)29;5-3(6,7)1(11)2(12)4(8,9)10/h1-8,13-15,24-25,27-28H,9-12,16-17H2;/t24-,25-;/m0./s1
InChIKeyMXOOFTVKKGUSDW-DKIIUIKKSA-N
MW591.55 g/mol
LogP6.14
Rot. Bonds4

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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-(3-phenylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 159700627) has the molecular formula C30H27F6N3O3 and a molecular weight of 591.55 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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-(3-phenylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID159700627
Molecular FormulaC30H27F6N3O3
Molecular Weight591.55 g/mol
Exact Mass591.20
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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.c1ccc(-c2cccc(Nc3cc4c5c(c3)[C@@H]3CNCC[C@@H]3N5CCOC4)c2)cc1
InChIInChI=1S/C26H27N3O.C4F6O2/c1-2-5-18(6-3-1)19-7-4-8-21(13-19)28-22-14-20-17-30-12-11-29-25-9-10-27-16-24(25)23(15-22)26(20)29;5-3(6,7)1(11)2(12)4(8,9)10/h1-8,13-15,24-25,27-28H,9-12,16-17H2;/t24-,25-;/m0./s1
InChIKeyMXOOFTVKKGUSDW-DKIIUIKKSA-N
XLogP6.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 56.14
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-(3-phenylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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-(3-phenylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 159700627) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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-(3-phenylphenyl)-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-(3-phenylphenyl)-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.c1ccc(-c2cccc(Nc3cc4c5c(c3)[C@@H]3CNCC[C@@H]3N5CCOC4)c2)cc1.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is MXOOFTVKKGUSDW-DKIIUIKKSA-N. The full InChI is InChI=1S/C26H27N3O.C4F6O2/c1-2-5-18(6-3-1)19-7-4-8-21(13-19)28-22-14-20-17-30-12-11-29-25-9-10-27-16-24(25)23(15-22)26(20)29;5-3(6,7)1(11)2(12)4(8,9)10/h1-8,13-15,24-25,27-28H,9-12,16-17H2;/t24-,25-;/m0./s1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;(11S,16R)-N-(3-phenylphenyl)-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-(3-phenylphenyl)-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 591.55 g/mol, XLogP of 6.14, 4 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-(3-phenylphenyl)-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 159700627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).