5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

C24H32F3N3O2 — CID 177046123

IUPAC5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCCCCCC(CC)CNc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2
InChIInChI=1S/C24H32F3N3O2/c1-3-5-6-8-16(4-2)14-28-21-12-17-9-7-10-32-15-18-11-19(24(25,26)27)13-20(31)22(18)23(17)30-29-21/h11-13,16,31H,3-10,14-15H2,1-2H3,(H,28,29)
InChIKeyKAVMNVUBWNDVCY-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.35
Rot. Bonds8

About 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (PubChem CID 177046123) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol.

Molecular Properties

Compound Name5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
PubChem CID177046123
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Name5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCCCCCC(CC)CNc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2
InChIInChI=1S/C24H32F3N3O2/c1-3-5-6-8-16(4-2)14-28-21-12-17-9-7-10-32-15-18-11-19(24(25,26)27)13-20(31)22(18)23(17)30-29-21/h11-13,16,31H,3-10,14-15H2,1-2H3,(H,28,29)
InChIKeyKAVMNVUBWNDVCY-UHFFFAOYSA-N
XLogP6.35
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The IUPAC name of 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (CID 177046123) is 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol.
What is the SMILES notation for 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The canonical SMILES for 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is CCCCCC(CC)CNc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2.
What is the InChIKey of 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
The InChIKey is KAVMNVUBWNDVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-3-5-6-8-16(4-2)14-28-21-12-17-9-7-10-32-15-18-11-19(24(25,26)27)13-20(31)22(18)23(17)30-29-21/h11-13,16,31H,3-10,14-15H2,1-2H3,(H,28,29).
What are the key properties of 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol has a molecular weight of 451.53 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylheptylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is sourced from PubChem (CID 177046123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).