N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C19H21F2N3O — CID 71923341

IUPACN-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC1c2ccc(F)cc2CCN1CCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C19H21F2N3O/c1-12-16-4-2-14(20)10-13(16)6-8-24(12)9-7-19(25)23-18-11-15(22)3-5-17(18)21/h2-5,10-12H,6-9,22H2,1H3,(H,23,25)
InChIKeyDOVYOXKIJVBNQW-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.49
Rot. Bonds4

About N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 71923341) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID71923341
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC NameN-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC1c2ccc(F)cc2CCN1CCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C19H21F2N3O/c1-12-16-4-2-14(20)10-13(16)6-8-24(12)9-7-19(25)23-18-11-15(22)3-5-17(18)21/h2-5,10-12H,6-9,22H2,1H3,(H,23,25)
InChIKeyDOVYOXKIJVBNQW-UHFFFAOYSA-N
XLogP3.49
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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N-(2-amino-4-fluorophenyl)-3-(2,3-dimethylpiperidin-1-yl)propanamide
CID 62124962
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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 71923341) is N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is CC1c2ccc(F)cc2CCN1CCC(=O)Nc1cc(N)ccc1F.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is DOVYOXKIJVBNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O/c1-12-16-4-2-14(20)10-13(16)6-8-24(12)9-7-19(25)23-18-11-15(22)3-5-17(18)21/h2-5,10-12H,6-9,22H2,1H3,(H,23,25).
What are the key properties of N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 345.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 71923341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).