N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 171770123) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID	171770123
Molecular Formula	C24H22FN7O2
Molecular Weight	459.49 g/mol
Exact Mass	459.18
IUPAC Name	N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILES	O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc4ccncc4cc3[nH]2)n1
InChI	InChI=1S/C24H22FN7O2/c25-17-2-1-6-28-20(17)13-29-24(33)21-14-34-23(32-21)5-9-26-8-4-22-30-18-10-15-3-7-27-12-16(15)11-19(18)31-22/h1-3,6-7,10-12,14,26H,4-5,8-9,13H2,(H,29,33)(H,30,31)
InChIKey	TZZVLLJAUCZIDH-UHFFFAOYSA-N
XLogP	2.94
TPSA	121.62 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 171770123) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc4ccncc4cc3[nH]2)n1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is TZZVLLJAUCZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c25-17-2-1-6-28-20(17)13-29-24(33)21-14-34-23(32-21)5-9-26-8-4-22-30-18-10-15-3-7-27-12-16(15)11-19(18)31-22/h1-3,6-7,10-12,14,26H,4-5,8-9,13H2,(H,29,33)(H,30,31).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-g]isoquinolin-2-yl)ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171770123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).