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

C33H33F4N5O2 — CID 175637487

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

4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 175637487) has the molecular formula C33H33F4N5O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 175637487
• Molecular Formula: C33H33F4N5O2
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.26
• IUPAC Name: 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol
• SMILES: C[C@@]12CC[C@H](CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6cccc(F)c56)c(F)cc34)C1)N2
• InChI: InChI=1S/C33H33F4N5O2/c1-32-8-6-20(40-32)15-41(16-32)30-23-12-25(36)27(22-11-21(43)10-18-4-2-5-24(35)26(18)22)28(37)29(23)38-31(39-30)44-17-33-7-3-9-42(33)14-19(34)13-33/h2,4-5,10-12,19-20,40,43H,3,6-9,13-17H2,1H3/t19-,20-,32-,33+/m1/s1
• InChIKey: UCAJNALSWMHDRW-LSVWRBKESA-N
• XLogP: 5.86
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol (CID 175637487) is 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol is C[C@@]12CC[C@H](CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6cccc(F)c56)c(F)cc34)C1)N2.

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

The InChIKey is UCAJNALSWMHDRW-LSVWRBKESA-N. The full InChI is InChI=1S/C33H33F4N5O2/c1-32-8-6-20(40-32)15-41(16-32)30-23-12-25(36)27(22-11-21(43)10-18-4-2-5-24(35)26(18)22)28(37)29(23)38-31(39-30)44-17-33-7-3-9-42(33)14-19(34)13-33/h2,4-5,10-12,19-20,40,43H,3,6-9,13-17H2,1H3/t19-,20-,32-,33+/m1/s1.

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

4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 607.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 175637487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).