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

C33H32ClF4N5O2 — CID 175637468

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

5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol (PubChem CID 175637468) has the molecular formula C33H32ClF4N5O2 and a molecular weight of 642.10 g/mol. Its IUPAC name is 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol
• PubChem CID: 175637468
• Molecular Formula: C33H32ClF4N5O2
• Molecular Weight: 642.10 g/mol
• Exact Mass: 641.22
• IUPAC Name: 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol
• SMILES: C[C@]12CCC(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6cc(F)cc(Cl)c56)c(F)cc34)C1)N2
• InChI: InChI=1S/C33H32ClF4N5O2/c1-32-5-3-20(41-32)14-42(15-32)30-23-11-25(37)27(22-10-21(44)8-17-7-18(35)9-24(34)26(17)22)28(38)29(23)39-31(40-30)45-16-33-4-2-6-43(33)13-19(36)12-33/h7-11,19-20,41,44H,2-6,12-16H2,1H3/t19-,20?,32+,33+/m1/s1
• InChIKey: PTFLDHFHJLFQTF-VAOBNMOTSA-N
• XLogP: 6.51
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.10
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol (CID 175637468) is 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol.

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

The canonical SMILES for 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol is C[C@]12CCC(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6cc(F)cc(Cl)c56)c(F)cc34)C1)N2.

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

The InChIKey is PTFLDHFHJLFQTF-VAOBNMOTSA-N. The full InChI is InChI=1S/C33H32ClF4N5O2/c1-32-5-3-20(41-32)14-42(15-32)30-23-11-25(37)27(22-10-21(44)8-17-7-18(35)9-24(34)26(17)22)28(38)29(23)39-31(40-30)45-16-33-4-2-6-43(33)13-19(36)12-33/h7-11,19-20,41,44H,2-6,12-16H2,1H3/t19-,20?,32+,33+/m1/s1.

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

5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol has a molecular weight of 642.10 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoronaphthalen-2-ol is sourced from PubChem (CID 175637468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).