6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid

C28H40F3N3O4 — CID 177046227

IUPAC6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid
SMILESCCCCCC(CC)Nc1nnc2c(c1CCCC)CCCOCc1cc(OC(F)(F)F)ccc1-2.O=CO
InChIInChI=1S/C27H38F3N3O2.CH2O2/c1-4-7-9-11-20(6-3)31-26-24(12-8-5-2)23-13-10-16-34-18-19-17-21(35-27(28,29)30)14-15-22(19)25(23)32-33-26;2-1-3/h14-15,17,20H,4-13,16,18H2,1-3H3,(H,31,33);1H,(H,2,3)
InChIKeyNBAUNMBXLIZOBV-UHFFFAOYSA-N
MW539.64 g/mol
LogP7.32
Rot. Bonds11

About 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid

6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid (PubChem CID 177046227) has the molecular formula C28H40F3N3O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid.

Molecular Properties

Compound Name6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid
PubChem CID177046227
Molecular FormulaC28H40F3N3O4
Molecular Weight539.64 g/mol
Exact Mass539.30
IUPAC Name6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid
SMILESCCCCCC(CC)Nc1nnc2c(c1CCCC)CCCOCc1cc(OC(F)(F)F)ccc1-2.O=CO
InChIInChI=1S/C27H38F3N3O2.CH2O2/c1-4-7-9-11-20(6-3)31-26-24(12-8-5-2)23-13-10-16-34-18-19-17-21(35-27(28,29)30)14-15-22(19)25(23)32-33-26;2-1-3/h14-15,17,20H,4-13,16,18H2,1-3H3,(H,31,33);1H,(H,2,3)
InChIKeyNBAUNMBXLIZOBV-UHFFFAOYSA-N
XLogP7.32
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid?
The IUPAC name of 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid (CID 177046227) is 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid.
What is the SMILES notation for 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid?
The canonical SMILES for 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid is CCCCCC(CC)Nc1nnc2c(c1CCCC)CCCOCc1cc(OC(F)(F)F)ccc1-2.O=CO.
What is the InChIKey of 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid?
The InChIKey is NBAUNMBXLIZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O2.CH2O2/c1-4-7-9-11-20(6-3)31-26-24(12-8-5-2)23-13-10-16-34-18-19-17-21(35-27(28,29)30)14-15-22(19)25(23)32-33-26;2-1-3/h14-15,17,20H,4-13,16,18H2,1-3H3,(H,31,33);1H,(H,2,3).
What are the key properties of 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid?
6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid has a molecular weight of 539.64 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-N-octan-3-yl-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine;formic acid is sourced from PubChem (CID 177046227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).