ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine

C30H45F3N4O7 — CID 177046263

IUPACethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine
SMILESCCCCCC(CC)CNc1nnc2c(c1COC=O)CCCOCc1cc(OC(F)(F)F)cc(O)c1-2.CCOC=O.CN
InChIInChI=1S/C26H34F3N3O5.C3H6O2.CH5N/c1-3-5-6-8-17(4-2)13-30-25-21(15-36-16-33)20-9-7-10-35-14-18-11-19(37-26(27,28)29)12-22(34)23(18)24(20)31-32-25;1-2-5-3-4;1-2/h11-12,16-17,34H,3-10,13-15H2,1-2H3,(H,30,32);3H,2H2,1H3;2H2,1H3
InChIKeyHYQLHOWUYSOGDF-UHFFFAOYSA-N
MW630.71 g/mol
LogP5.66
Rot. Bonds14

About ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine

ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine (PubChem CID 177046263) has the molecular formula C30H45F3N4O7 and a molecular weight of 630.71 g/mol. Its IUPAC name is ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine.

Molecular Properties

Compound Nameethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine
PubChem CID177046263
Molecular FormulaC30H45F3N4O7
Molecular Weight630.71 g/mol
Exact Mass630.32
IUPAC Nameethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine
SMILESCCCCCC(CC)CNc1nnc2c(c1COC=O)CCCOCc1cc(OC(F)(F)F)cc(O)c1-2.CCOC=O.CN
InChIInChI=1S/C26H34F3N3O5.C3H6O2.CH5N/c1-3-5-6-8-17(4-2)13-30-25-21(15-36-16-33)20-9-7-10-35-14-18-11-19(37-26(27,28)29)12-22(34)23(18)24(20)31-32-25;1-2-5-3-4;1-2/h11-12,16-17,34H,3-10,13-15H2,1-2H3,(H,30,32);3H,2H2,1H3;2H2,1H3
InChIKeyHYQLHOWUYSOGDF-UHFFFAOYSA-N
XLogP5.66
TPSA155.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine?
The IUPAC name of ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine (CID 177046263) is ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine.
What is the SMILES notation for ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine?
The canonical SMILES for ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine is CCCCCC(CC)CNc1nnc2c(c1COC=O)CCCOCc1cc(OC(F)(F)F)cc(O)c1-2.CCOC=O.CN.
What is the InChIKey of ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine?
The InChIKey is HYQLHOWUYSOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O5.C3H6O2.CH5N/c1-3-5-6-8-17(4-2)13-30-25-21(15-36-16-33)20-9-7-10-35-14-18-11-19(37-26(27,28)29)12-22(34)23(18)24(20)31-32-25;1-2-5-3-4;1-2/h11-12,16-17,34H,3-10,13-15H2,1-2H3,(H,30,32);3H,2H2,1H3;2H2,1H3.
What are the key properties of ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine?
ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine has a molecular weight of 630.71 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;[5-(2-ethylheptylamino)-17-hydroxy-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]methyl formate;methanamine is sourced from PubChem (CID 177046263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).