(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine

C28H30F2N2O — CID 142144606

IUPAC(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine
SMILESCC(C)(C)COC1=C/C=C(/c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)CC/C=N\1
InChIInChI=1S/C28H30F2N2O/c1-28(2,3)18-33-26-16-13-19(6-5-17-31-26)20-9-11-21(12-10-20)24-14-15-25(32-24)27-22(29)7-4-8-23(27)30/h4,7-13,16-17,24H,5-6,14-15,18H2,1-3H3/b19-13+,26-16+,31-17-
InChIKeyJEFVDJAXBAPTPK-AZRCNDLOSA-N
MW448.56 g/mol
LogP7.44
Rot. Bonds5

About (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine

(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine (PubChem CID 142144606) has the molecular formula C28H30F2N2O and a molecular weight of 448.56 g/mol. Its IUPAC name is (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine.

Molecular Properties

Compound Name(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine
PubChem CID142144606
Molecular FormulaC28H30F2N2O
Molecular Weight448.56 g/mol
Exact Mass448.23
IUPAC Name(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine
SMILESCC(C)(C)COC1=C/C=C(/c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)CC/C=N\1
InChIInChI=1S/C28H30F2N2O/c1-28(2,3)18-33-26-16-13-19(6-5-17-31-26)20-9-11-21(12-10-20)24-14-15-25(32-24)27-22(29)7-4-8-23(27)30/h4,7-13,16-17,24H,5-6,14-15,18H2,1-3H3/b19-13+,26-16+,31-17-
InChIKeyJEFVDJAXBAPTPK-AZRCNDLOSA-N
XLogP7.44
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine?
The IUPAC name of (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine (CID 142144606) is (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine.
What is the SMILES notation for (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine?
The canonical SMILES for (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine is CC(C)(C)COC1=C/C=C(/c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)CC/C=N\1.
What is the InChIKey of (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine?
The InChIKey is JEFVDJAXBAPTPK-AZRCNDLOSA-N. The full InChI is InChI=1S/C28H30F2N2O/c1-28(2,3)18-33-26-16-13-19(6-5-17-31-26)20-9-11-21(12-10-20)24-14-15-25(32-24)27-22(29)7-4-8-23(27)30/h4,7-13,16-17,24H,5-6,14-15,18H2,1-3H3/b19-13+,26-16+,31-17-.
What are the key properties of (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine?
(1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine has a molecular weight of 448.56 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E,7E)-5-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-8-(2,2-dimethylpropoxy)-3,4-dihydroazocine is sourced from PubChem (CID 142144606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).