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

C35H37F4N5O2 — CID 175636935

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

5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (PubChem CID 175636935) has the molecular formula C35H37F4N5O2 and a molecular weight of 635.71 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 175636935
• Molecular Formula: C35H37F4N5O2
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.29
• IUPAC Name: 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc(N3CC4CC[C@@](C)(C3)N4)c3cc(F)c(-c4cc(O)cc5cccc(C(F)F)c45)c(F)c3n2)C1
• InChI: InChI=1S/C35H37F4N5O2/c1-19-14-35(8-4-10-44(35)15-19)18-46-33-40-30-25(32(41-33)43-16-21-7-9-34(2,17-43)42-21)13-26(36)28(29(30)37)24-12-22(45)11-20-5-3-6-23(27(20)24)31(38)39/h3,5-6,11-13,19,21,31,42,45H,4,7-10,14-18H2,1-2H3/t19-,21?,34+,35+/m1/s1
• InChIKey: YNKLKRONCIOZAT-MXOBXPPWSA-N
• XLogP: 6.96
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol (CID 175636935) is 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is C[C@H]1CN2CCC[C@@]2(COc2nc(N3CC4CC[C@@](C)(C3)N4)c3cc(F)c(-c4cc(O)cc5cccc(C(F)F)c45)c(F)c3n2)C1.

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

The InChIKey is YNKLKRONCIOZAT-MXOBXPPWSA-N. The full InChI is InChI=1S/C35H37F4N5O2/c1-19-14-35(8-4-10-44(35)15-19)18-46-33-40-30-25(32(41-33)43-16-21-7-9-34(2,17-43)42-21)13-26(36)28(29(30)37)24-12-22(45)11-20-5-3-6-23(27(20)24)31(38)39/h3,5-6,11-13,19,21,31,42,45H,4,7-10,14-18H2,1-2H3/t19-,21?,34+,35+/m1/s1.

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

5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 635.71 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-4-[6,8-difluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175636935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).