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

C23H19FN2O3 — CID 155143292

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide
SMILESO=Cc1cc(C(=O)Nc2ccc(N3CCc4ccccc4C3)cc2)cc(F)c1O
InChIInChI=1S/C23H19FN2O3/c24-21-12-17(11-18(14-27)22(21)28)23(29)25-19-5-7-20(8-6-19)26-10-9-15-3-1-2-4-16(15)13-26/h1-8,11-12,14,28H,9-10,13H2,(H,25,29)
InChIKeyHKDMPQPJNNDUEE-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.16
Rot. Bonds4

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide (PubChem CID 155143292) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide
PubChem CID155143292
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide
SMILESO=Cc1cc(C(=O)Nc2ccc(N3CCc4ccccc4C3)cc2)cc(F)c1O
InChIInChI=1S/C23H19FN2O3/c24-21-12-17(11-18(14-27)22(21)28)23(29)25-19-5-7-20(8-6-19)26-10-9-15-3-1-2-4-16(15)13-26/h1-8,11-12,14,28H,9-10,13H2,(H,25,29)
InChIKeyHKDMPQPJNNDUEE-UHFFFAOYSA-N
XLogP4.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-4-hydroxy-5-methoxybenzamide
CID 155620473
3-fluoro-5-formyl-4-hydroxy-N-phenylbenzamide
CID 155143444
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 75405981
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
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889
3-fluoro-5-formyl-4-hydroxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 155143635
N-(3-chloro-4-fluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213897
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
CID 109172428
N-[4-(2,3-dihydroindol-1-yl)phenyl]-3-fluorobenzamide
CID 112986182
3-fluoro-5-formyl-4-hydroxy-N-[4-[(3-methyl-2-methylidenecyclopentylidene)amino]phenyl]benzamide
CID 155155324
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide (CID 155143292) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide is O=Cc1cc(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-5-formyl-4-hydroxybenzamide?
The InChIKey is HKDMPQPJNNDUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3/c24-21-12-17(11-18(14-27)22(21)28)23(29)25-19-5-7-20(8-6-19)26-10-9-15-3-1-2-4-16(15)13-26/h1-8,11-12,14,28H,9-10,13H2,(H,25,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3-fluoro-5-formyl-4-hydroxybenzamide has a molecular weight of 390.41 g/mol, XLogP of 4.16, 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-5-formyl-4-hydroxybenzamide is sourced from PubChem (CID 155143292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).