4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C36H36F3N5O2 — CID 174184324

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174184324) has the molecular formula C36H36F3N5O2 and a molecular weight of 627.71 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174184324
• Molecular Formula: C36H36F3N5O2
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC(F)(F)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C36H36F3N5O2/c1-2-22-5-3-6-23-15-26(45)16-29(30(22)23)27-9-10-28-32(31(27)37)41-34(42-33(28)44-17-24-7-8-25(18-44)40-24)46-21-35(12-13-35)19-43-14-4-11-36(38,39)20-43/h1,3,5-6,9-10,15-16,24-25,40,45H,4,7-8,11-14,17-21H2
• InChIKey: VKRJJGSEMJPFQA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174184324) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC(F)(F)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is VKRJJGSEMJPFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O2/c1-2-22-5-3-6-23-15-26(45)16-29(30(22)23)27-9-10-28-32(31(27)37)41-34(42-33(28)44-17-24-7-8-25(18-44)40-24)46-21-35(12-13-35)19-43-14-4-11-36(38,39)20-43/h1,3,5-6,9-10,15-16,24-25,40,45H,4,7-8,11-14,17-21H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 627.71 g/mol, XLogP of 6.11, 7 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)-2-[[1-[(3,3-difluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174184324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).