ethyl formate;methyl 3-[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-6-yl]propanoate

C30H42F3N3O5 — CID 177046106

IUPACethyl formate;methyl 3-[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-6-yl]propanoate
SMILESCCCCCC(CC)Nc1nnc2c(c1CCC(=O)OC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C27H36F3N3O3.C3H6O2/c1-4-6-7-9-20(5-2)31-26-23(13-14-24(34)35-3)22-10-8-15-36-17-18-16-19(27(28,29)30)11-12-21(18)25(22)32-33-26;1-2-5-3-4/h11-12,16,20H,4-10,13-15,17H2,1-3H3,(H,31,33);3H,2H2,1H3
InChIKeyATPOTRFWJIPABP-UHFFFAOYSA-N
MW581.68 g/mol
LogP6.68
Rot. Bonds12

About ethyl formate;methyl 3-[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-6-yl]propanoate

ethyl formate;methyl 3-[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-6-yl]propanoate (PubChem CID 177046106) has the molecular formula C30H42F3N3O5 and a molecular weight of 581.68 g/mol. Its IUPAC name is ethyl formate;methyl 3-[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-6-yl]propanoate.

Molecular Properties

Compound Nameethyl formate;methyl 3-[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-6-yl]propanoate
PubChem CID177046106
Molecular FormulaC30H42F3N3O5
Molecular Weight581.68 g/mol
Exact Mass581.31
IUPAC Nameethyl formate;methyl 3-[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-6-yl]propanoate
SMILESCCCCCC(CC)Nc1nnc2c(c1CCC(=O)OC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C27H36F3N3O3.C3H6O2/c1-4-6-7-9-20(5-2)31-26-23(13-14-24(34)35-3)22-10-8-15-36-17-18-16-19(27(28,29)30)11-12-21(18)25(22)32-33-26;1-2-5-3-4/h11-12,16,20H,4-10,13-15,17H2,1-3H3,(H,31,33);3H,2H2,1H3
InChIKeyATPOTRFWJIPABP-UHFFFAOYSA-N
XLogP6.68
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl formate;methyl 3-[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-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;methyl 3-[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-6-yl]propanoate?
The IUPAC name of ethyl formate;methyl 3-[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-6-yl]propanoate (CID 177046106) is ethyl formate;methyl 3-[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-6-yl]propanoate.
What is the SMILES notation for ethyl formate;methyl 3-[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-6-yl]propanoate?
The canonical SMILES for ethyl formate;methyl 3-[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-6-yl]propanoate is CCCCCC(CC)Nc1nnc2c(c1CCC(=O)OC)CCCOCc1cc(C(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of ethyl formate;methyl 3-[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-6-yl]propanoate?
The InChIKey is ATPOTRFWJIPABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3.C3H6O2/c1-4-6-7-9-20(5-2)31-26-23(13-14-24(34)35-3)22-10-8-15-36-17-18-16-19(27(28,29)30)11-12-21(18)25(22)32-33-26;1-2-5-3-4/h11-12,16,20H,4-10,13-15,17H2,1-3H3,(H,31,33);3H,2H2,1H3.
What are the key properties of ethyl formate;methyl 3-[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-6-yl]propanoate?
ethyl formate;methyl 3-[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-6-yl]propanoate has a molecular weight of 581.68 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;methyl 3-[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-6-yl]propanoate is sourced from PubChem (CID 177046106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).