4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile

C39H38F2N6O3 — CID 174183979

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile (PubChem CID 174183979) has the molecular formula C39H38F2N6O3 and a molecular weight of 676.77 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile
• PubChem CID: 174183979
• Molecular Formula: C39H38F2N6O3
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.30
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOCC67CCC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H38F2N6O3/c1-2-28-31(40)7-4-23-14-27(48)16-29(32(23)28)33-24(17-42)15-30-35(34(33)41)44-37(45-36(30)46-18-25-5-6-26(19-46)43-25)50-21-38(10-11-38)20-47-12-13-49-22-39(47)8-3-9-39/h1,4,7,14-16,25-26,43,48H,3,5-6,8-13,18-22H2
• InChIKey: YICKZWJPGGPISU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 106.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile (CID 174183979) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOCC67CCC7)CC5)nc4c3F)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The InChIKey is YICKZWJPGGPISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N6O3/c1-2-28-31(40)7-4-23-14-27(48)16-29(32(23)28)33-24(17-42)15-30-35(34(33)41)44-37(45-36(30)46-18-25-5-6-26(19-46)43-25)50-21-38(10-11-38)20-47-12-13-49-22-39(47)8-3-9-39/h1,4,7,14-16,25-26,43,48H,3,5-6,8-13,18-22H2.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile has a molecular weight of 676.77 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile is sourced from PubChem (CID 174183979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).