methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate

C34H39FN2O4 — CID 58992976

IUPACmethyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
SMILESCC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2nc(C(=O)OC)ccc2-3)OC(C)(C)O1
InChIInChI=1S/C34H39FN2O4/c1-7-23-19-24(41-34(4,5)40-23)15-16-27-30(21-11-13-22(35)14-12-21)26-9-8-10-28-25(32(26)37-31(27)20(2)3)17-18-29(36-28)33(38)39-6/h11-18,20,23-24H,7-10,19H2,1-6H3/b16-15+/t23-,24+/m0/s1
InChIKeyIAJZVIMJDOTDEP-PMZGJIOCSA-N
MW558.69 g/mol
LogP7.68
Rot. Bonds6

About methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate

methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate (PubChem CID 58992976) has the molecular formula C34H39FN2O4 and a molecular weight of 558.69 g/mol. Its IUPAC name is methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
PubChem CID58992976
Molecular FormulaC34H39FN2O4
Molecular Weight558.69 g/mol
Exact Mass558.29
IUPAC Namemethyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
SMILESCC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2nc(C(=O)OC)ccc2-3)OC(C)(C)O1
InChIInChI=1S/C34H39FN2O4/c1-7-23-19-24(41-34(4,5)40-23)15-16-27-30(21-11-13-22(35)14-12-21)26-9-8-10-28-25(32(26)37-31(27)20(2)3)17-18-29(36-28)33(38)39-6/h11-18,20,23-24H,7-10,19H2,1-6H3/b16-15+/t23-,24+/m0/s1
InChIKeyIAJZVIMJDOTDEP-PMZGJIOCSA-N
XLogP7.68
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?
The IUPAC name of methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate (CID 58992976) is methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate is CC[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3c(c2-c2ccc(F)cc2)CCCc2nc(C(=O)OC)ccc2-3)OC(C)(C)O1.
What is the InChIKey of methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?
The InChIKey is IAJZVIMJDOTDEP-PMZGJIOCSA-N. The full InChI is InChI=1S/C34H39FN2O4/c1-7-23-19-24(41-34(4,5)40-23)15-16-27-30(21-11-13-22(35)14-12-21)26-9-8-10-28-25(32(26)37-31(27)20(2)3)17-18-29(36-28)33(38)39-6/h11-18,20,23-24H,7-10,19H2,1-6H3/b16-15+/t23-,24+/m0/s1.
What are the key properties of methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate?
methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate has a molecular weight of 558.69 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-[(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate is sourced from PubChem (CID 58992976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).