(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

C23H26FNO3 — CID 127033596

IUPAC(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
SMILESC[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIInChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1
InChIKeyOKWJLRRHPCPWQK-UZMCWQSLSA-N
MW383.46 g/mol
LogP4.43
Rot. Bonds6

About (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

(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 (PubChem CID 127033596) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127033596
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name(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
SMILESC[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIInChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1
InChIKeyOKWJLRRHPCPWQK-UZMCWQSLSA-N
XLogP4.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

Laudanosoline
CID 92716
(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-[4-(cyclopropylmethyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 91810785
Tetrahydroisoquinoline 40
CID 118166622
(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
(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166734
(E)-3-[4-[2-(4-cyclobutylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118184741
(E)-3-[4-[2-(4-cyclopropylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118184777
CID 118184782
CID 118184782
(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
(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
CID 117094740
(2e)-3-(4-{(1r)-6-Hydroxy-1-Methyl-2-[4-(Propan-2-Yl)phenyl]-1,2,3,4-Tetrahydroisoquinolin-1-Yl}phenyl)prop-2-Enoic Acid
CID 124222742

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is OKWJLRRHPCPWQK-UZMCWQSLSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127033596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).