(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol

C18H17BrFNO2 — CID 100733785

IUPAC(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2ccccc2OC[C@H]1N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C18H17BrFNO2/c19-14-5-6-15(20)13-9-21(8-7-11(13)14)16-10-23-17-4-2-1-3-12(17)18(16)22/h1-6,16,18,22H,7-10H2/t16-,18+/m1/s1
InChIKeyCZEXPDPPYKKWBD-AEFFLSMTSA-N
MW378.24 g/mol
LogP3.44
Rot. Bonds1

About (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol

(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 100733785) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID100733785
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Name(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2ccccc2OC[C@H]1N1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C18H17BrFNO2/c19-14-5-6-15(20)13-9-21(8-7-11(13)14)16-10-23-17-4-2-1-3-12(17)18(16)22/h1-6,16,18,22H,7-10H2/t16-,18+/m1/s1
InChIKeyCZEXPDPPYKKWBD-AEFFLSMTSA-N
XLogP3.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidin-4-one
CID 82186520
1-[4-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82186504
3-(4-methylazepan-1-yl)-3,4-dihydro-2H-chromen-4-ol
CID 63622299
3-[3-(diethylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 63165497
methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
CID 82186516
(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 100733600
3-bromo-N-(2,3-dihydro-1-benzofuran-3-yl)-4-fluorobenzamide
CID 103707167
1-(6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)-4-phenylpiperidin-4-ol
CID 19919718
1-[(3S,4R)-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperidin-4-ol
CID 54161389
1-(6-ethyl-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidin-4-one
CID 82186692
6-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 82186929
6-fluoro-3-(4-methylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-ol
CID 82186959

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol (CID 100733785) is (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1c2ccccc2OC[C@H]1N1CCc2c(Br)ccc(F)c2C1.
What is the InChIKey of (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is CZEXPDPPYKKWBD-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c19-14-5-6-15(20)13-9-21(8-7-11(13)14)16-10-23-17-4-2-1-3-12(17)18(16)22/h1-6,16,18,22H,7-10H2/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol?
(3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 378.24 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 100733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).