6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C28H27FN4O3 — CID 166094721

About 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094721) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094721
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: Nc1nc(F)c(-c2ccc(OC3CN(C(=O)CC4CC4)C3)cc2)cc1-c1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C28H27FN4O3/c29-26-23(13-24(27(30)32-26)18-5-8-22-19(12-18)9-10-31-28(22)35)17-3-6-20(7-4-17)36-21-14-33(15-21)25(34)11-16-1-2-16/h3-8,12-13,16,21H,1-2,9-11,14-15H2,(H2,30,32)(H,31,35)
• InChIKey: RLGPUORTZYVUQL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094721) is 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(OC3CN(C(=O)CC4CC4)C3)cc2)cc1-c1ccc2c(c1)CCNC2=O.

What is the InChIKey of 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is RLGPUORTZYVUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c29-26-23(13-24(27(30)32-26)18-5-8-22-19(12-18)9-10-31-28(22)35)17-3-6-20(7-4-17)36-21-14-33(15-21)25(34)11-16-1-2-16/h3-8,12-13,16,21H,1-2,9-11,14-15H2,(H2,30,32)(H,31,35).

What are the key properties of 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 486.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).