1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H27FN2O3 — CID 165423064

IUPAC1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(CN2C[C@@H](O)[C@H](F)C2)cc1-c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C23H27FN2O3/c1-15(27)26-9-3-4-18-11-17(6-7-21(18)26)19-10-16(5-8-23(19)29-2)12-25-13-20(24)22(28)14-25/h5-8,10-11,20,22,28H,3-4,9,12-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyHWFSPCPYOBBZSH-IFMALSPDSA-N
MW398.48 g/mol
LogP3.18
Rot. Bonds4

About 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 165423064) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID165423064
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(CN2C[C@@H](O)[C@H](F)C2)cc1-c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C23H27FN2O3/c1-15(27)26-9-3-4-18-11-17(6-7-21(18)26)19-10-16(5-8-23(19)29-2)12-25-13-20(24)22(28)14-25/h5-8,10-11,20,22,28H,3-4,9,12-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyHWFSPCPYOBBZSH-IFMALSPDSA-N
XLogP3.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
1-[3-(1-acetyl-2,3-dihydroindol-5-yl)-4,5-dimethoxyphenyl]ethanone
CID 110447754
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
1-[5-[5-(4-aminobutan-2-yl)-2-methoxyphenyl]-2,3-dihydroindol-1-yl]ethanone
CID 110447602
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502
1-[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 91584426
1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82254868
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]-N-(2-hydroxyethyl)acetamide
CID 129145256
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 53089926
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82255035

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 165423064) is 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccc(CN2C[C@@H](O)[C@H](F)C2)cc1-c1ccc2c(c1)CCCN2C(C)=O.
What is the InChIKey of 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is HWFSPCPYOBBZSH-IFMALSPDSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15(27)26-9-3-4-18-11-17(6-7-21(18)26)19-10-16(5-8-23(19)29-2)12-25-13-20(24)22(28)14-25/h5-8,10-11,20,22,28H,3-4,9,12-14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 398.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxyphenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 165423064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).