4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol

C31H36FN5O2 — CID 170117642

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 170117642) has the molecular formula C31H36FN5O2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170117642
• Molecular Formula: C31H36FN5O2
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: CCCN(C)CCCOc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C31H36FN5O2/c1-3-13-36(2)14-6-15-39-31-34-29-26(30(35-31)37-18-21-9-10-22(19-37)33-21)12-11-25(28(29)32)27-17-23(38)16-20-7-4-5-8-24(20)27/h4-5,7-8,11-12,16-17,21-22,33,38H,3,6,9-10,13-15,18-19H2,1-2H3
• InChIKey: SKDKUEYAGKBZKQ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.35
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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol (CID 170117642) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol is CCCN(C)CCCOc1nc(N2CC3CCC(C2)N3)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol?

The InChIKey is SKDKUEYAGKBZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O2/c1-3-13-36(2)14-6-15-39-31-34-29-26(30(35-31)37-18-21-9-10-22(19-37)33-21)12-11-25(28(29)32)27-17-23(38)16-20-7-4-5-8-24(20)27/h4-5,7-8,11-12,16-17,21-22,33,38H,3,6,9-10,13-15,18-19H2,1-2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 529.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170117642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).