Skip to content

Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate

C26H28F3NO4 — CID 134610861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@H]2c3cc4c(cc3C[C@H](C)N2CC(C)(C)F)OCCO4)c(F)c1
InChIInChI=1S/C26H28F3NO4/c1-15-9-17-12-21-22(34-8-7-33-21)13-18(17)25(30(15)14-26(2,3)29)24-19(27)10-16(11-20(24)28)5-6-23(31)32-4/h5-6,10-13,15,25H,7-9,14H2,1-4H3/b6-5+/t15-,25+/m0/s1
InChIKeyYYDJDTVNLJDVKY-HBCTWDGESA-N
MW475.51 g/mol
LogP5.01
Rot. Bonds5

About Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate

Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate (PubChem CID 134610861) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound NameMethyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate
PubChem CID134610861
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Namemethyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)c([C@H]2c3cc4c(cc3C[C@H](C)N2CC(C)(C)F)OCCO4)c(F)c1
InChIInChI=1S/C26H28F3NO4/c1-15-9-17-12-21-22(34-8-7-33-21)13-18(17)25(30(15)14-26(2,3)29)24-19(27)10-16(11-20(24)28)5-6-23(31)32-4/h5-6,10-13,15,25H,7-9,14H2,1-4H3/b6-5+/t15-,25+/m0/s1
InChIKeyYYDJDTVNLJDVKY-HBCTWDGESA-N
XLogP5.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate?
The IUPAC name of Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate (CID 134610861) is methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate.
What is the SMILES notation for Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate?
The canonical SMILES for Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)c([C@H]2c3cc4c(cc3C[C@H](C)N2CC(C)(C)F)OCCO4)c(F)c1.
What is the InChIKey of Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate?
The InChIKey is YYDJDTVNLJDVKY-HBCTWDGESA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-15-9-17-12-21-22(34-8-7-33-21)13-18(17)25(30(15)14-26(2,3)29)24-19(27)10-16(11-20(24)28)5-6-23(31)32-4/h5-6,10-13,15,25H,7-9,14H2,1-4H3/b6-5+/t15-,25+/m0/s1.
What are the key properties of Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate?
Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate has a molecular weight of 475.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (E)-3-[3,5-difluoro-4-[(6R,8S)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-6-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 134610861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.