N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine

C39H48F2N4O3Si — CID 174136513

IUPACN-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine
SMILESC=C(/N=C/C(=C\C)NC1CNC1)[C@@H]1c2cc3c(cc2C[C@@H](C)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C39H48F2N4O3Si/c1-7-30(44-31-21-42-22-31)23-43-28(3)37-34-20-36-35(46-26-47-36)19-29(34)18-27(2)45(37)24-39(40,41)25-48-49(38(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h7-17,19-20,23,27,31,37,42,44H,3,18,21-22,24-26H2,1-2,4-6H3/b30-7+,43-23+/t27-,37-/m1/s1
InChIKeyCUDWHDLAKQYIBO-LGFMMJMUSA-N
MW686.92 g/mol
LogP5.96
Rot. Bonds12

About N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine

N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine (PubChem CID 174136513) has the molecular formula C39H48F2N4O3Si and a molecular weight of 686.92 g/mol. Its IUPAC name is N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine.

Molecular Properties

Compound NameN-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine
PubChem CID174136513
Molecular FormulaC39H48F2N4O3Si
Molecular Weight686.92 g/mol
Exact Mass686.35
IUPAC NameN-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine
SMILESC=C(/N=C/C(=C\C)NC1CNC1)[C@@H]1c2cc3c(cc2C[C@@H](C)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3
InChIInChI=1S/C39H48F2N4O3Si/c1-7-30(44-31-21-42-22-31)23-43-28(3)37-34-20-36-35(46-26-47-36)19-29(34)18-27(2)45(37)24-39(40,41)25-48-49(38(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h7-17,19-20,23,27,31,37,42,44H,3,18,21-22,24-26H2,1-2,4-6H3/b30-7+,43-23+/t27-,37-/m1/s1
InChIKeyCUDWHDLAKQYIBO-LGFMMJMUSA-N
XLogP5.96
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine?
The IUPAC name of N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine (CID 174136513) is N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine.
What is the SMILES notation for N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine?
The canonical SMILES for N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine is C=C(/N=C/C(=C\C)NC1CNC1)[C@@H]1c2cc3c(cc2C[C@@H](C)N1CC(F)(F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCO3.
What is the InChIKey of N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine?
The InChIKey is CUDWHDLAKQYIBO-LGFMMJMUSA-N. The full InChI is InChI=1S/C39H48F2N4O3Si/c1-7-30(44-31-21-42-22-31)23-43-28(3)37-34-20-36-35(46-26-47-36)19-29(34)18-27(2)45(37)24-39(40,41)25-48-49(38(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h7-17,19-20,23,27,31,37,42,44H,3,18,21-22,24-26H2,1-2,4-6H3/b30-7+,43-23+/t27-,37-/m1/s1.
What are the key properties of N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine?
N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine has a molecular weight of 686.92 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[1-[(5S,7R)-6-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethenylimino]but-2-en-2-yl]azetidin-3-amine is sourced from PubChem (CID 174136513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).