6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline

C31H36ClF2N5O2 — CID 167161678

About 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline (PubChem CID 167161678) has the molecular formula C31H36ClF2N5O2 and a molecular weight of 584.11 g/mol. Its IUPAC name is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline
• PubChem CID: 167161678
• Molecular Formula: C31H36ClF2N5O2
• Molecular Weight: 584.11 g/mol
• Exact Mass: 583.25
• IUPAC Name: 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline
• SMILES: CCc1c(-c2c(F)cccc2OC)c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C31H36ClF2N5O2/c1-3-21-26(27-24(34)6-4-7-25(27)40-2)23(32)12-22-28(21)36-30(37-29(22)38-15-19-8-9-20(16-38)35-19)41-17-31-10-5-11-39(31)14-18(33)13-31/h4,6-7,12,18-20,35H,3,5,8-11,13-17H2,1-2H3/t18-,19?,20?,31+/m1/s1
• InChIKey: CVLLLWQKNGICPT-RMIANRRMSA-N
• XLogP: 5.56
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.11
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline?

The IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline (CID 167161678) is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline.

What is the SMILES notation for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline?

The canonical SMILES for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline is CCc1c(-c2c(F)cccc2OC)c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline?

The InChIKey is CVLLLWQKNGICPT-RMIANRRMSA-N. The full InChI is InChI=1S/C31H36ClF2N5O2/c1-3-21-26(27-24(34)6-4-7-25(27)40-2)23(32)12-22-28(21)36-30(37-29(22)38-15-19-8-9-20(16-38)35-19)41-17-31-10-5-11-39(31)14-18(33)13-31/h4,6-7,12,18-20,35H,3,5,8-11,13-17H2,1-2H3/t18-,19?,20?,31+/m1/s1.

What are the key properties of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline?

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline has a molecular weight of 584.11 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoro-6-methoxyphenyl)quinazoline is sourced from PubChem (CID 167161678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).