6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C28H27FN4O3 — CID 166093723

About 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 166093723) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 166093723
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: CNc1nc(F)c(-c2ccc3c(c2)C(=O)CC2(CCNCC2)O3)cc1-c1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C28H27FN4O3/c1-30-26-21(16-2-4-19-18(12-16)6-9-32-27(19)35)14-20(25(29)33-26)17-3-5-24-22(13-17)23(34)15-28(36-24)7-10-31-11-8-28/h2-5,12-14,31H,6-11,15H2,1H3,(H,30,33)(H,32,35)
• InChIKey: YGJVNJUOORRTNP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 166093723) is 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one is CNc1nc(F)c(-c2ccc3c(c2)C(=O)CC2(CCNCC2)O3)cc1-c1ccc2c(c1)CCNC2=O.

What is the InChIKey of 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is YGJVNJUOORRTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-30-26-21(16-2-4-19-18(12-16)6-9-32-27(19)35)14-20(25(29)33-26)17-3-5-24-22(13-17)23(34)15-28(36-24)7-10-31-11-8-28/h2-5,12-14,31H,6-11,15H2,1H3,(H,30,33)(H,32,35).

What are the key properties of 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 486.55 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-6-(methylamino)-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 166093723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).