ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine

C29H43F3N4O6 — CID 177046126

IUPACethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine
SMILESCCCCC[C@H](CC)Nc1nnc2c(c1COC)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.NC=O
InChIInChI=1S/C25H34F3N3O3.C3H6O2.CH3NO/c1-4-6-7-9-18(5-2)29-24-22(16-32-3)21-10-8-13-33-15-17-14-19(34-25(26,27)28)11-12-20(17)23(21)30-31-24;1-2-5-3-4;2-1-3/h11-12,14,18H,4-10,13,15-16H2,1-3H3,(H,29,31);3H,2H2,1H3;1H,(H2,2,3)/t18-;;/m0../s1
InChIKeyNDYQPNNKVOOCGA-NTEVMMBTSA-N
MW600.68 g/mol
LogP5.70
Rot. Bonds12

About ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine

ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine (PubChem CID 177046126) has the molecular formula C29H43F3N4O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine.

Molecular Properties

Compound Nameethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine
PubChem CID177046126
Molecular FormulaC29H43F3N4O6
Molecular Weight600.68 g/mol
Exact Mass600.31
IUPAC Nameethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine
SMILESCCCCC[C@H](CC)Nc1nnc2c(c1COC)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.NC=O
InChIInChI=1S/C25H34F3N3O3.C3H6O2.CH3NO/c1-4-6-7-9-18(5-2)29-24-22(16-32-3)21-10-8-13-33-15-17-14-19(34-25(26,27)28)11-12-20(17)23(21)30-31-24;1-2-5-3-4;2-1-3/h11-12,14,18H,4-10,13,15-16H2,1-3H3,(H,29,31);3H,2H2,1H3;1H,(H2,2,3)/t18-;;/m0../s1
InChIKeyNDYQPNNKVOOCGA-NTEVMMBTSA-N
XLogP5.70
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine?
The IUPAC name of ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine (CID 177046126) is ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine.
What is the SMILES notation for ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine?
The canonical SMILES for ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine is CCCCC[C@H](CC)Nc1nnc2c(c1COC)CCCOCc1cc(OC(F)(F)F)ccc1-2.CCOC=O.NC=O.
What is the InChIKey of ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine?
The InChIKey is NDYQPNNKVOOCGA-NTEVMMBTSA-N. The full InChI is InChI=1S/C25H34F3N3O3.C3H6O2.CH3NO/c1-4-6-7-9-18(5-2)29-24-22(16-32-3)21-10-8-13-33-15-17-14-19(34-25(26,27)28)11-12-20(17)23(21)30-31-24;1-2-5-3-4;2-1-3/h11-12,14,18H,4-10,13,15-16H2,1-3H3,(H,29,31);3H,2H2,1H3;1H,(H2,2,3)/t18-;;/m0../s1.
What are the key properties of ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine?
ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine has a molecular weight of 600.68 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;formamide;6-(methoxymethyl)-N-[(3S)-octan-3-yl]-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-5-amine is sourced from PubChem (CID 177046126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).