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

C23H30F3N3O2 — CID 177046203

IUPAC5-(octan-3-ylamino)-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)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2
InChIInChI=1S/C23H30F3N3O2/c1-3-5-6-9-18(4-2)27-20-12-15-8-7-10-31-14-16-11-17(23(24,25)26)13-19(30)21(16)22(15)29-28-20/h11-13,18,30H,3-10,14H2,1-2H3,(H,27,28)
InChIKeyUWPOGKDBHJPABW-UHFFFAOYSA-N
MW437.51 g/mol
LogP6.10
Rot. Bonds7

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

5-(octan-3-ylamino)-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 177046203) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 5-(octan-3-ylamino)-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-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
PubChem CID177046203
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name5-(octan-3-ylamino)-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)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2
InChIInChI=1S/C23H30F3N3O2/c1-3-5-6-9-18(4-2)27-20-12-15-8-7-10-31-14-16-11-17(23(24,25)26)13-19(30)21(16)22(15)29-28-20/h11-13,18,30H,3-10,14H2,1-2H3,(H,27,28)
InChIKeyUWPOGKDBHJPABW-UHFFFAOYSA-N
XLogP6.10
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(octan-3-ylamino)-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-(octan-3-ylamino)-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-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (CID 177046203) is 5-(octan-3-ylamino)-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-(octan-3-ylamino)-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-(octan-3-ylamino)-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)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2.
What is the InChIKey of 5-(octan-3-ylamino)-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 UWPOGKDBHJPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c1-3-5-6-9-18(4-2)27-20-12-15-8-7-10-31-14-16-11-17(23(24,25)26)13-19(30)21(16)22(15)29-28-20/h11-13,18,30H,3-10,14H2,1-2H3,(H,27,28).
What are the key properties of 5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
5-(octan-3-ylamino)-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 437.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octan-3-ylamino)-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 177046203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).