4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol

C34H36F3N5O2 — CID 170945757

About 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 170945757) has the molecular formula C34H36F3N5O2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
• PubChem CID: 170945757
• Molecular Formula: C34H36F3N5O2
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.28
• IUPAC Name: 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3c(F)cc4c(N5C[C@@H]6CC[C@H]5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H36F3N5O2/c1-2-19-5-3-6-20-11-24(43)12-25(28(19)20)29-27(36)13-26-31(30(29)37)39-33(40-32(26)42-17-22-7-8-23(42)15-38-22)44-18-34-9-4-10-41(34)16-21(35)14-34/h3,5-6,11-13,21-23,38,43H,2,4,7-10,14-18H2,1H3/t21-,22+,23+,34+/m1/s1
• InChIKey: HIKYLNBRCYBRRF-DOICKGQISA-N
• XLogP: 5.89
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol (CID 170945757) is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3c(F)cc4c(N5C[C@@H]6CC[C@H]5CN6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

The InChIKey is HIKYLNBRCYBRRF-DOICKGQISA-N. The full InChI is InChI=1S/C34H36F3N5O2/c1-2-19-5-3-6-20-11-24(43)12-25(28(19)20)29-27(36)13-26-31(30(29)37)39-33(40-32(26)42-17-22-7-8-23(42)15-38-22)44-18-34-9-4-10-41(34)16-21(35)14-34/h3,5-6,11-13,21-23,38,43H,2,4,7-10,14-18H2,1H3/t21-,22+,23+,34+/m1/s1.

What are the key properties of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol?

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 603.69 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 170945757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).