[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

C29H24F2N4O2 — CID 46073374

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone (PubChem CID 46073374) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
• PubChem CID: 46073374
• Molecular Formula: C29H24F2N4O2
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.19
• IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
• SMILES: O=C(c1ccc(F)cc1)N1CCc2nc(N3CCc4ccccc4C3)nc(Oc3cccc(F)c3)c2C1
• InChI: InChI=1S/C29H24F2N4O2/c30-22-10-8-20(9-11-22)28(36)34-15-13-26-25(18-34)27(37-24-7-3-6-23(31)16-24)33-29(32-26)35-14-12-19-4-1-2-5-21(19)17-35/h1-11,16H,12-15,17-18H2
• InChIKey: QBLYHHSMFXYMCQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone (CID 46073374) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCc2nc(N3CCc4ccccc4C3)nc(Oc3cccc(F)c3)c2C1.

What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?

The InChIKey is QBLYHHSMFXYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c30-22-10-8-20(9-11-22)28(36)34-15-13-26-25(18-34)27(37-24-7-3-6-23(31)16-24)33-29(32-26)35-14-12-19-4-1-2-5-21(19)17-35/h1-11,16H,12-15,17-18H2.

What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 498.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46073374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).