1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one

C25H23ClFNO2 — CID 174684939

IUPAC1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C25H23ClFNO2/c1-16-5-2-3-6-17(16)9-12-24(30)28-14-13-19-20(7-4-8-22(19)27)25(28)21-15-18(26)10-11-23(21)29/h2-8,10-11,15,25,29H,9,12-14H2,1H3
InChIKeyYBMRVAOWAKFLKF-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.60
Rot. Bonds4

About 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one

1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 174684939) has the molecular formula C25H23ClFNO2 and a molecular weight of 423.92 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID174684939
Molecular FormulaC25H23ClFNO2
Molecular Weight423.92 g/mol
Exact Mass423.14
IUPAC Name1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C25H23ClFNO2/c1-16-5-2-3-6-17(16)9-12-24(30)28-14-13-19-20(7-4-8-22(19)27)25(28)21-15-18(26)10-11-23(21)29/h2-8,10-11,15,25,29H,9,12-14H2,1H3
InChIKeyYBMRVAOWAKFLKF-UHFFFAOYSA-N
XLogP5.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 174673356
5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141315146
2-[4-chloro-2-[2-[(2-chlorophenyl)methoxycarbonyloxy]-5-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387643
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
4-[3-(2-methylphenyl)propanoyl]thiomorpholine-3-carboxylic acid
CID 82901281
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
1-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 7237818
methyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70309495
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one (CID 174684939) is 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is YBMRVAOWAKFLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO2/c1-16-5-2-3-6-17(16)9-12-24(30)28-14-13-19-20(7-4-8-22(19)27)25(28)21-15-18(26)10-11-23(21)29/h2-8,10-11,15,25,29H,9,12-14H2,1H3.
What are the key properties of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one?
1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 423.92 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 174684939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).