3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline

C32H35F6N7O2 — CID 167216538

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline (PubChem CID 167216538) has the molecular formula C32H35F6N7O2 and a molecular weight of 663.67 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline
• PubChem CID: 167216538
• Molecular Formula: C32H35F6N7O2
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.28
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline
• SMILES: [H]/N=C(\C)c1c(N)cc(C)c(OC(F)(F)F)c1-c1c(F)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C32H35F6N7O2/c1-15-8-22(40)23(16(2)39)25(28(15)47-32(36,37)38)24-21(34)9-20-27(26(24)35)42-30(43-29(20)44-12-18-4-5-19(13-44)41-18)46-14-31-6-3-7-45(31)11-17(33)10-31/h8-9,17-19,39,41H,3-7,10-14,40H2,1-2H3/b39-16+/t17-,18?,19?,31+/m1/s1
• InChIKey: OHQPKFKOJJWAMK-HSTSHNBYSA-N
• XLogP: 5.65
• TPSA: 112.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline (CID 167216538) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline is [H]/N=C(\C)c1c(N)cc(C)c(OC(F)(F)F)c1-c1c(F)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline?

The InChIKey is OHQPKFKOJJWAMK-HSTSHNBYSA-N. The full InChI is InChI=1S/C32H35F6N7O2/c1-15-8-22(40)23(16(2)39)25(28(15)47-32(36,37)38)24-21(34)9-20-27(26(24)35)42-30(43-29(20)44-12-18-4-5-19(13-44)41-18)46-14-31-6-3-7-45(31)11-17(33)10-31/h8-9,17-19,39,41H,3-7,10-14,40H2,1-2H3/b39-16+/t17-,18?,19?,31+/m1/s1.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline has a molecular weight of 663.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-2-ethanimidoyl-5-methyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 167216538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).