5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide

C21H28F3N5O5 — CID 177046187

IUPAC5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide
SMILESCOCc1c(N[C@H](C)CN)nnc2c1CCCOCc1cc(OC(F)(F)F)cc(O)c1-2.NC=O
InChIInChI=1S/C20H25F3N4O4.CH3NO/c1-11(8-24)25-19-15(10-29-2)14-4-3-5-30-9-12-6-13(31-20(21,22)23)7-16(28)17(12)18(14)26-27-19;2-1-3/h6-7,11,28H,3-5,8-10,24H2,1-2H3,(H,25,27);1H,(H2,2,3)/t11-;/m1./s1
InChIKeyZFOHANBQFSWZRS-RFVHGSKJSA-N
MW487.48 g/mol
LogP2.22
Rot. Bonds6

About 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide

5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide (PubChem CID 177046187) has the molecular formula C21H28F3N5O5 and a molecular weight of 487.48 g/mol. Its IUPAC name is 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide.

Molecular Properties

Compound Name5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide
PubChem CID177046187
Molecular FormulaC21H28F3N5O5
Molecular Weight487.48 g/mol
Exact Mass487.20
IUPAC Name5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide
SMILESCOCc1c(N[C@H](C)CN)nnc2c1CCCOCc1cc(OC(F)(F)F)cc(O)c1-2.NC=O
InChIInChI=1S/C20H25F3N4O4.CH3NO/c1-11(8-24)25-19-15(10-29-2)14-4-3-5-30-9-12-6-13(31-20(21,22)23)7-16(28)17(12)18(14)26-27-19;2-1-3/h6-7,11,28H,3-5,8-10,24H2,1-2H3,(H,25,27);1H,(H2,2,3)/t11-;/m1./s1
InChIKeyZFOHANBQFSWZRS-RFVHGSKJSA-N
XLogP2.22
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide?
The IUPAC name of 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide (CID 177046187) is 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide.
What is the SMILES notation for 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide?
The canonical SMILES for 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide is COCc1c(N[C@H](C)CN)nnc2c1CCCOCc1cc(OC(F)(F)F)cc(O)c1-2.NC=O.
What is the InChIKey of 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide?
The InChIKey is ZFOHANBQFSWZRS-RFVHGSKJSA-N. The full InChI is InChI=1S/C20H25F3N4O4.CH3NO/c1-11(8-24)25-19-15(10-29-2)14-4-3-5-30-9-12-6-13(31-20(21,22)23)7-16(28)17(12)18(14)26-27-19;2-1-3/h6-7,11,28H,3-5,8-10,24H2,1-2H3,(H,25,27);1H,(H2,2,3)/t11-;/m1./s1.
What are the key properties of 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide?
5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide has a molecular weight of 487.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-aminopropan-2-yl]amino]-6-(methoxymethyl)-15-(trifluoromethoxy)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol;formamide is sourced from PubChem (CID 177046187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).