[(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone

C20H22BrNO3 — CID 167601445

IUPAC[(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
SMILESCOc1cc(C)c(Br)c2c1[C@H](CCO)CCN2C(=O)c1ccccc1
InChIInChI=1S/C20H22BrNO3/c1-13-12-16(25-2)17-14(9-11-23)8-10-22(19(17)18(13)21)20(24)15-6-4-3-5-7-15/h3-7,12,14,23H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBFUJUZBVKXGYRJ-AWEZNQCLSA-N
MW404.30 g/mol
LogP4.28
Rot. Bonds4

About [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone

[(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone (PubChem CID 167601445) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
PubChem CID167601445
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name[(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
SMILESCOc1cc(C)c(Br)c2c1[C@H](CCO)CCN2C(=O)c1ccccc1
InChIInChI=1S/C20H22BrNO3/c1-13-12-16(25-2)17-14(9-11-23)8-10-22(19(17)18(13)21)20(24)15-6-4-3-5-7-15/h3-7,12,14,23H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBFUJUZBVKXGYRJ-AWEZNQCLSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (4R)-8-bromo-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 167709506
[4-(2,5-dimethoxy-4-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802050
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
2-[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 56628405
(3-bromo-6-methoxy-2,4-dimethylphenyl)methanol
CID 84802792
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-[(4R)-4-ethyl-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 167633246
(2-ethoxypiperidin-1-yl)-phenylmethanone
CID 134988342
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177

Frequently Asked Questions

What is the IUPAC name of [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone?
The IUPAC name of [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone (CID 167601445) is [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone is COc1cc(C)c(Br)c2c1[C@H](CCO)CCN2C(=O)c1ccccc1.
What is the InChIKey of [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone?
The InChIKey is BFUJUZBVKXGYRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-13-12-16(25-2)17-14(9-11-23)8-10-22(19(17)18(13)21)20(24)15-6-4-3-5-7-15/h3-7,12,14,23H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone?
[(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone has a molecular weight of 404.30 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-8-bromo-4-(2-hydroxyethyl)-5-methoxy-7-methyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 167601445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).