4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C33H35ClFN5O — CID 170114702

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170114702) has the molecular formula C33H35ClFN5O and a molecular weight of 572.13 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170114702
• Molecular Formula: C33H35ClFN5O
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.25
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CCC1CCC2(C1)CN(c1nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n1)C2
• InChI: InChI=1S/C33H35ClFN5O/c1-2-19-9-10-33(14-19)17-40(18-33)32-37-30-26(31(38-32)39-15-21-7-8-22(16-39)36-21)13-27(34)28(29(30)35)25-12-23(41)11-20-5-3-4-6-24(20)25/h3-6,11-13,19,21-22,36,41H,2,7-10,14-18H2,1H3
• InChIKey: BNYXBTZNHNUXHW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170114702) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CCC1CCC2(C1)CN(c1nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n1)C2.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is BNYXBTZNHNUXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O/c1-2-19-9-10-33(14-19)17-40(18-33)32-37-30-26(31(38-32)39-15-21-7-8-22(16-39)36-21)13-27(34)28(29(30)35)25-12-23(41)11-20-5-3-4-6-24(20)25/h3-6,11-13,19,21-22,36,41H,2,7-10,14-18H2,1H3.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 572.13 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(6-ethyl-2-azaspiro[3.4]octan-2-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170114702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).