4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile

C35H31F3N6O2 — CID 168866123

About 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile (PubChem CID 168866123) has the molecular formula C35H31F3N6O2 and a molecular weight of 624.67 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile
• PubChem CID: 168866123
• Molecular Formula: C35H31F3N6O2
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.25
• IUPAC Name: 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H31F3N6O2/c1-2-25-28(37)7-4-19-10-24(45)12-26(29(19)25)30-20(14-39)11-27-32(31(30)38)41-34(42-33(27)44-17-22-5-6-23(44)15-40-22)46-18-35-8-3-9-43(35)16-21(36)13-35/h1,4,7,10-12,21-23,40,45H,3,5-6,8-9,13,15-18H2/t21-,22?,23?,35+/m1/s1
• InChIKey: PYWKOSPXPHPSAW-JZVQQYMESA-N
• XLogP: 5.18
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	5.18
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-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile?

The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile (CID 168866123) is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile.

What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile?

The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile?

The InChIKey is PYWKOSPXPHPSAW-JZVQQYMESA-N. The full InChI is InChI=1S/C35H31F3N6O2/c1-2-25-28(37)7-4-19-10-24(45)12-26(29(19)25)30-20(14-39)11-27-32(31(30)38)41-34(42-33(27)44-17-22-5-6-23(44)15-40-22)46-18-35-8-3-9-43(35)16-21(36)13-35/h1,4,7,10-12,21-23,40,45H,3,5-6,8-9,13,15-18H2/t21-,22?,23?,35+/m1/s1.

What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile?

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile has a molecular weight of 624.67 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline-6-carbonitrile is sourced from PubChem (CID 168866123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).