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

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

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Launch Full Analysis

Related Compounds

methyl (E)-3-[4-[(1S,3R)-6-cyano-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 135356337
methyl (E)-3-[4-[(1R,3S)-6-acetyloxy-2-(2-fluoro-2-methylpropyl)-7-formyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 135356331
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(2-trimethylsilylethynyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 140879497
(E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 135134214
methyl (E)-3-[4-[6-(3-cyclopropyl-2-oxopropoxy)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 158019504
[(aminodiazenyl)-[1-[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylidene]azanium
CID 145208257
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 145208315
methyl (E)-3-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
CID 145426483
3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]propanoic acid
CID 135134232
(E)-3-[3,5-difluoro-4-[(1S,3S)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[3,5-difluoro-4-[(1R,3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoate
CID 159826890
(E)-3-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 134447273
methyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4,4a,5-tetrahydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
CID 134447259

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).