4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol

C33H37ClFN5O2 — CID 170092218

About 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 170092218) has the molecular formula C33H37ClFN5O2 and a molecular weight of 590.14 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170092218
• Molecular Formula: C33H37ClFN5O2
• Molecular Weight: 590.14 g/mol
• Exact Mass: 589.26
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2c(Cl)cc3c(N4CCC5CNC(C5)C4)nc(OCCCN4CCCCC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C33H37ClFN5O2/c34-28-18-27-31(30(35)29(28)26-17-24(41)16-22-7-2-3-8-25(22)26)37-33(42-14-6-12-39-10-4-1-5-11-39)38-32(27)40-13-9-21-15-23(20-40)36-19-21/h2-3,7-8,16-18,21,23,36,41H,1,4-6,9-15,19-20H2
• InChIKey: HZYQZRYOJXXPLG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.14
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol (CID 170092218) is 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4CCC5CNC(C5)C4)nc(OCCCN4CCCCC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is HZYQZRYOJXXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN5O2/c34-28-18-27-31(30(35)29(28)26-17-24(41)16-22-7-2-3-8-25(22)26)37-33(42-14-6-12-39-10-4-1-5-11-39)38-32(27)40-13-9-21-15-23(20-40)36-19-21/h2-3,7-8,16-18,21,23,36,41H,1,4-6,9-15,19-20H2.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 590.14 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170092218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).