(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C23H24F3NO3 — CID 127033597

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C
InChIInChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1
InChIKeyVODMTYYFRNWSLU-MUUYEXFJSA-N
MW419.44 g/mol
LogP4.71
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127033597) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID127033597
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C
InChIInChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1
InChIKeyVODMTYYFRNWSLU-MUUYEXFJSA-N
XLogP4.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127033597) is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is VODMTYYFRNWSLU-MUUYEXFJSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 419.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1S,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127033597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).