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

C23H24F3NO3 — CID 127033598

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1
InChIKeyRWZQPEHTNFUUCO-DDRJXTRQSA-N
MW419.44 g/mol
LogP4.85
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-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-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127033598) 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-(2-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-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID127033598
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1
InChIKeyRWZQPEHTNFUUCO-DDRJXTRQSA-N
XLogP4.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-3-[4-[(1R,3R)-6-hydroxy-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034153
(E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166698
CID 118184782
CID 118184782
(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
CID 117094740
(E)-3-[4-[(1R)-6-hydroxy-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030545
(E)-3-[4-[(1R)-6-hydroxy-1-methyl-2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034152
(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034419
(4aR,10aR)-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-ol;2,2,2-trifluoroacetic acid
CID 76335466
(E)-3-[3,5-difluoro-4-[(1S)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127032369
(E)-3-[4-[(1R,3R)-2-[(2S)-3-fluoro-2-methylpropyl]-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127033596
(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
4-(3,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 9882029

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-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-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127033598) is (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-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-(2-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-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is RWZQPEHTNFUUCO-DDRJXTRQSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3R)-2-(2-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-(2-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 4.85, 5 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-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127033598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).