ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one

C30H42F3N3O5 — CID 177046129

IUPACethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one
SMILESCCCCCC(CC)Nc1nnc2c(c1C(=O)C(C)C)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C27H36F3N3O3.C3H6O2/c1-5-7-8-10-19(6-2)31-26-23(25(34)17(3)4)22-11-9-14-35-16-18-15-20(36-27(28,29)30)12-13-21(18)24(22)32-33-26;1-2-5-3-4/h12-13,15,17,19H,5-11,14,16H2,1-4H3,(H,31,33);3H,2H2,1H3
InChIKeyAAFUIZZWMRIFEG-UHFFFAOYSA-N
MW581.68 g/mol
LogP7.29
Rot. Bonds12

About ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one

ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one (PubChem CID 177046129) has the molecular formula C30H42F3N3O5 and a molecular weight of 581.68 g/mol. Its IUPAC name is ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one.

Molecular Properties

Compound Nameethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one
PubChem CID177046129
Molecular FormulaC30H42F3N3O5
Molecular Weight581.68 g/mol
Exact Mass581.31
IUPAC Nameethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one
SMILESCCCCCC(CC)Nc1nnc2c(c1C(=O)C(C)C)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O
InChIInChI=1S/C27H36F3N3O3.C3H6O2/c1-5-7-8-10-19(6-2)31-26-23(25(34)17(3)4)22-11-9-14-35-16-18-15-20(36-27(28,29)30)12-13-21(18)24(22)32-33-26;1-2-5-3-4/h12-13,15,17,19H,5-11,14,16H2,1-4H3,(H,31,33);3H,2H2,1H3
InChIKeyAAFUIZZWMRIFEG-UHFFFAOYSA-N
XLogP7.29
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 ≤ 57.29
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;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one?
The IUPAC name of ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one (CID 177046129) is ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one.
What is the SMILES notation for ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one?
The canonical SMILES for ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one is CCCCCC(CC)Nc1nnc2c(c1C(=O)C(C)C)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.
What is the InChIKey of ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one?
The InChIKey is AAFUIZZWMRIFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3.C3H6O2/c1-5-7-8-10-19(6-2)31-26-23(25(34)17(3)4)22-11-9-14-35-16-18-15-20(36-27(28,29)30)12-13-21(18)24(22)32-33-26;1-2-5-3-4/h12-13,15,17,19H,5-11,14,16H2,1-4H3,(H,31,33);3H,2H2,1H3.
What are the key properties of ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one?
ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one has a molecular weight of 581.68 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-methyl-1-[5-(octan-3-ylamino)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-6-yl]propan-1-one is sourced from PubChem (CID 177046129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).