methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol

C25H34F3N3O4 — CID 177046311

IUPACmethyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCCCCC[C@H](CC)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2.COC=O
InChIInChI=1S/C23H30F3N3O2.C2H4O2/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;1-4-2-3/h11-13,18,30H,3-10,14H2,1-2H3,(H,27,28);2H,1H3/t18-;/m0./s1
InChIKeyNNHFOWFVVPZTBR-FERBBOLQSA-N
MW497.56 g/mol
LogP5.89
Rot. Bonds8

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

methyl formate;5-[[(3S)-octan-3-yl]amino]-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 177046311) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is methyl formate;5-[[(3S)-octan-3-yl]amino]-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 Namemethyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
PubChem CID177046311
Molecular FormulaC25H34F3N3O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC Namemethyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
SMILESCCCCC[C@H](CC)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2.COC=O
InChIInChI=1S/C23H30F3N3O2.C2H4O2/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;1-4-2-3/h11-13,18,30H,3-10,14H2,1-2H3,(H,27,28);2H,1H3/t18-;/m0./s1
InChIKeyNNHFOWFVVPZTBR-FERBBOLQSA-N
XLogP5.89
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl formate;5-[[(3S)-octan-3-yl]amino]-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 methyl formate;5-[[(3S)-octan-3-yl]amino]-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 methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol (CID 177046311) is methyl formate;5-[[(3S)-octan-3-yl]amino]-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 methyl formate;5-[[(3S)-octan-3-yl]amino]-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 methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol is CCCCC[C@H](CC)Nc1cc2c(nn1)-c1c(O)cc(C(F)(F)F)cc1COCCC2.COC=O.
What is the InChIKey of methyl formate;5-[[(3S)-octan-3-yl]amino]-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 NNHFOWFVVPZTBR-FERBBOLQSA-N. The full InChI is InChI=1S/C23H30F3N3O2.C2H4O2/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;1-4-2-3/h11-13,18,30H,3-10,14H2,1-2H3,(H,27,28);2H,1H3/t18-;/m0./s1.
What are the key properties of methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol?
methyl formate;5-[[(3S)-octan-3-yl]amino]-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 497.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;5-[[(3S)-octan-3-yl]amino]-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 177046311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).