4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol

C36H39F2N5O3 — CID 174184774

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol (PubChem CID 174184774) has the molecular formula C36H39F2N5O3 and a molecular weight of 627.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol
• PubChem CID: 174184774
• Molecular Formula: C36H39F2N5O3
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.30
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol
• SMILES: Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C36H39F2N5O3/c1-21-3-2-4-22-13-25(44)14-26(29(21)22)30-28(37)15-27-32(31(30)38)40-34(41-33(27)43-16-23-5-6-24(17-43)39-23)45-20-35(7-8-35)18-42-11-12-46-36(19-42)9-10-36/h2-4,13-15,23-24,39,44H,5-12,16-20H2,1H3
• InChIKey: APZMWUDIQFRVFX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol (CID 174184774) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol is Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol?

The InChIKey is APZMWUDIQFRVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N5O3/c1-21-3-2-4-22-13-25(44)14-26(29(21)22)30-28(37)15-27-32(31(30)38)40-34(41-33(27)43-16-23-5-6-24(17-43)39-23)45-20-35(7-8-35)18-42-11-12-46-36(19-42)9-10-36/h2-4,13-15,23-24,39,44H,5-12,16-20H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol has a molecular weight of 627.74 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 174184774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).