N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

C23H20FN3O3 — CID 24791086

IUPACN-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F
InChIInChI=1S/C23H20FN3O3/c1-30-21-8-6-16(13-19(21)24)23(29)27-11-9-15-5-7-18(12-17(15)14-27)26-22(28)20-4-2-3-10-25-20/h2-8,10,12-13H,9,11,14H2,1H3,(H,26,28)
InChIKeyXJNVMAFOUOHFEI-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.68
Rot. Bonds4

About N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (PubChem CID 24791086) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
PubChem CID24791086
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC NameN-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F
InChIInChI=1S/C23H20FN3O3/c1-30-21-8-6-16(13-19(21)24)23(29)27-11-9-15-5-7-18(12-17(15)14-27)26-22(28)20-4-2-3-10-25-20/h2-8,10,12-13H,9,11,14H2,1H3,(H,26,28)
InChIKeyXJNVMAFOUOHFEI-UHFFFAOYSA-N
XLogP3.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (CID 24791086) is N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F.
What is the InChIKey of N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The InChIKey is XJNVMAFOUOHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-30-21-8-6-16(13-19(21)24)23(29)27-11-9-15-5-7-18(12-17(15)14-27)26-22(28)20-4-2-3-10-25-20/h2-8,10,12-13H,9,11,14H2,1H3,(H,26,28).
What are the key properties of N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24791086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).