4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile

C39H36F4N6O2 — CID 174184971

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile (PubChem CID 174184971) has the molecular formula C39H36F4N6O2 and a molecular weight of 696.75 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile
• PubChem CID: 174184971
• Molecular Formula: C39H36F4N6O2
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.28
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC7(F)F)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H36F4N6O2/c1-2-27-30(40)6-3-22-13-26(50)15-28(31(22)27)32-23(16-44)14-29-34(33(32)41)46-36(47-35(29)49-17-24-4-5-25(18-49)45-24)51-21-37(7-8-37)20-48-11-9-38(10-12-48)19-39(38,42)43/h1,3,6,13-15,24-25,45,50H,4-5,7-12,17-21H2
• InChIKey: TXKYSXSKNOABNY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	6.51
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile (CID 174184971) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC7(F)F)CC5)nc4c3F)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

The InChIKey is TXKYSXSKNOABNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N6O2/c1-2-27-30(40)6-3-22-13-26(50)15-28(31(22)27)32-23(16-44)14-29-34(33(32)41)46-36(47-35(29)49-17-24-4-5-25(18-49)45-24)51-21-37(7-8-37)20-48-11-9-38(10-12-48)19-39(38,42)43/h1,3,6,13-15,24-25,45,50H,4-5,7-12,17-21H2.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile has a molecular weight of 696.75 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile is sourced from PubChem (CID 174184971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).