N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide

C23H21FN2O3 — CID 155620473

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCc4ccccc4C3)cc2)cc(F)c1O
InChIInChI=1S/C23H21FN2O3/c1-29-21-13-17(12-20(24)22(21)27)23(28)25-18-6-8-19(9-7-18)26-11-10-15-4-2-3-5-16(15)14-26/h2-9,12-13,27H,10-11,14H2,1H3,(H,25,28)
InChIKeyRXSJLDAHOABWFY-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.35
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide (PubChem CID 155620473) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
PubChem CID155620473
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCc4ccccc4C3)cc2)cc(F)c1O
InChIInChI=1S/C23H21FN2O3/c1-29-21-13-17(12-20(24)22(21)27)23(28)25-18-6-8-19(9-7-18)26-11-10-15-4-2-3-5-16(15)14-26/h2-9,12-13,27H,10-11,14H2,1H3,(H,25,28)
InChIKeyRXSJLDAHOABWFY-UHFFFAOYSA-N
XLogP4.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide
CID 155143292
N-[4-(8-azabicyclo[3.2.1]octan-8-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
CID 155620427
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide
CID 113028102
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-3,4,5-trimethoxybenzamide
CID 16889165
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109259793
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 75405981
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109192088
N-(3-chloro-4-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109236182
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,4-difluorobenzamide
CID 51129821
N-(3-chloro-4-fluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213897
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpyridine-4-carboxamide
CID 109174994

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide (CID 155620473) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide is COc1cc(C(=O)Nc2ccc(N3CCc4ccccc4C3)cc2)cc(F)c1O.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide?
The InChIKey is RXSJLDAHOABWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-29-21-13-17(12-20(24)22(21)27)23(28)25-18-6-8-19(9-7-18)26-11-10-15-4-2-3-5-16(15)14-26/h2-9,12-13,27H,10-11,14H2,1H3,(H,25,28).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide has a molecular weight of 392.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 155620473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).