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

C38H40FN5O3 — CID 174184903

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174184903) has the molecular formula C38H40FN5O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174184903
• Molecular Formula: C38H40FN5O3
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.31
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H40FN5O3/c1-3-24-5-4-6-25-16-28(45)17-29(32(24)25)31-23(2)15-30-34(33(31)39)41-36(42-35(30)44-18-26-7-8-27(19-44)40-26)46-22-37(9-10-37)20-43-13-14-47-38(21-43)11-12-38/h1,4-6,15-17,26-27,40,45H,7-14,18-22H2,2H3
• InChIKey: VQBZBZHTQMNPIM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174184903) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(C)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)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is VQBZBZHTQMNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O3/c1-3-24-5-4-6-25-16-28(45)17-29(32(24)25)31-23(2)15-30-34(33(31)39)41-36(42-35(30)44-18-26-7-8-27(19-44)40-26)46-22-37(9-10-37)20-43-13-14-47-38(21-43)11-12-38/h1,4-6,15-17,26-27,40,45H,7-14,18-22H2,2H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 633.77 g/mol, XLogP of 5.55, 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)-8-fluoro-6-methyl-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174184903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).