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

C24H21ClFNO3 — CID 174673338

IUPAC1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C24H21ClFNO3/c25-17-9-10-22(28)20(13-17)24-19-7-4-8-21(26)18(19)11-12-27(24)23(29)15-30-14-16-5-2-1-3-6-16/h1-10,13,24,28H,11-12,14-15H2
InChIKeySYVVYGIBJKTXPL-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.88
Rot. Bonds5

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

1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone (PubChem CID 174673338) has the molecular formula C24H21ClFNO3 and a molecular weight of 425.89 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
PubChem CID174673338
Molecular FormulaC24H21ClFNO3
Molecular Weight425.89 g/mol
Exact Mass425.12
IUPAC Name1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C24H21ClFNO3/c25-17-9-10-22(28)20(13-17)24-19-7-4-8-21(26)18(19)11-12-27(24)23(29)15-30-14-16-5-2-1-3-6-16/h1-10,13,24,28H,11-12,14-15H2
InChIKeySYVVYGIBJKTXPL-UHFFFAOYSA-N
XLogP4.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone (CID 174673338) is 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)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]-2-phenylmethoxyethanone?
The InChIKey is SYVVYGIBJKTXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO3/c25-17-9-10-22(28)20(13-17)24-19-7-4-8-21(26)18(19)11-12-27(24)23(29)15-30-14-16-5-2-1-3-6-16/h1-10,13,24,28H,11-12,14-15H2.
What are the key properties of 1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone has a molecular weight of 425.89 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-phenylmethoxyethanone is sourced from PubChem (CID 174673338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).