2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid

C22H24FN3O3 — CID 174573918

IUPAC2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
SMILES[H]/N=C(\C[C@@H](C)N(C)C)c1ccc(N2CCc3cc(C(=O)O)ccc3C2=O)cc1F
InChIInChI=1S/C22H24FN3O3/c1-13(25(2)3)10-20(24)18-7-5-16(12-19(18)23)26-9-8-14-11-15(22(28)29)4-6-17(14)21(26)27/h4-7,11-13,24H,8-10H2,1-3H3,(H,28,29)/b24-20+/t13-/m1/s1
InChIKeyPWMKABYMXZGTHV-SXCYCHHDSA-N
MW397.45 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid

2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid (PubChem CID 174573918) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
PubChem CID174573918
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
SMILES[H]/N=C(\C[C@@H](C)N(C)C)c1ccc(N2CCc3cc(C(=O)O)ccc3C2=O)cc1F
InChIInChI=1S/C22H24FN3O3/c1-13(25(2)3)10-20(24)18-7-5-16(12-19(18)23)26-9-8-14-11-15(22(28)29)4-6-17(14)21(26)27/h4-7,11-13,24H,8-10H2,1-3H3,(H,28,29)/b24-20+/t13-/m1/s1
InChIKeyPWMKABYMXZGTHV-SXCYCHHDSA-N
XLogP3.43
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The IUPAC name of 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid (CID 174573918) is 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The canonical SMILES for 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid is [H]/N=C(\C[C@@H](C)N(C)C)c1ccc(N2CCc3cc(C(=O)O)ccc3C2=O)cc1F.
What is the InChIKey of 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
The InChIKey is PWMKABYMXZGTHV-SXCYCHHDSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13(25(2)3)10-20(24)18-7-5-16(12-19(18)23)26-9-8-14-11-15(22(28)29)4-6-17(14)21(26)27/h4-7,11-13,24H,8-10H2,1-3H3,(H,28,29)/b24-20+/t13-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid?
2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid is sourced from PubChem (CID 174573918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).