4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol

C35H39ClFN5O — CID 170091305

About 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol

4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol (PubChem CID 170091305) has the molecular formula C35H39ClFN5O and a molecular weight of 600.18 g/mol. Its IUPAC name is 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol
• PubChem CID: 170091305
• Molecular Formula: C35H39ClFN5O
• Molecular Weight: 600.18 g/mol
• Exact Mass: 599.28
• IUPAC Name: 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol
• SMILES: Cc1c(O)cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(CCCCN4C5CCCC4C5)nc3c2F)c2ccccc12
• InChI: InChI=1S/C35H39ClFN5O/c1-20-25-9-2-3-10-26(25)27(17-30(20)43)32-29(36)16-28-34(33(32)37)39-31(11-4-5-14-42-23-7-6-8-24(42)15-23)40-35(28)41-18-21-12-13-22(19-41)38-21/h2-3,9-10,16-17,21-24,38,43H,4-8,11-15,18-19H2,1H3
• InChIKey: LNGXXQDTDOCATM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.18
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol?

The IUPAC name of 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol (CID 170091305) is 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol is Cc1c(O)cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(CCCCN4C5CCCC4C5)nc3c2F)c2ccccc12.

What is the InChIKey of 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol?

The InChIKey is LNGXXQDTDOCATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN5O/c1-20-25-9-2-3-10-26(25)27(17-30(20)43)32-29(36)16-28-34(33(32)37)39-31(11-4-5-14-42-23-7-6-8-24(42)15-23)40-35(28)41-18-21-12-13-22(19-41)38-21/h2-3,9-10,16-17,21-24,38,43H,4-8,11-15,18-19H2,1H3.

What are the key properties of 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol?

4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol has a molecular weight of 600.18 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6-azabicyclo[3.1.1]heptan-6-yl)butyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-methylnaphthalen-2-ol is sourced from PubChem (CID 170091305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).