4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

C31H33F2N5O2 — CID 166080661

About 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166080661) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166080661
• Molecular Formula: C31H33F2N5O2
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)CC1(COc2nc(N3C[C@@H]4CC[C@H]3CN4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1
• InChI: InChI=1S/C31H33F2N5O2/c1-37(2)16-31(9-10-31)17-40-30-35-28-24(29(36-30)38-15-19-7-8-20(38)14-34-19)13-25(32)26(27(28)33)23-12-21(39)11-18-5-3-4-6-22(18)23/h3-6,11-13,19-20,34,39H,7-10,14-17H2,1-2H3/t19-,20-/m0/s1
• InChIKey: NQQCYNMKOWECEC-PMACEKPBSA-N
• XLogP: 5.09
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.09
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]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol (CID 166080661) is 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)CC1(COc2nc(N3C[C@@H]4CC[C@H]3CN4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1.

What is the InChIKey of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is NQQCYNMKOWECEC-PMACEKPBSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-37(2)16-31(9-10-31)17-40-30-35-28-24(29(36-30)38-15-19-7-8-20(38)14-34-19)13-25(32)26(27(28)33)23-12-21(39)11-18-5-3-4-6-22(18)23/h3-6,11-13,19-20,34,39H,7-10,14-17H2,1-2H3/t19-,20-/m0/s1.

What are the key properties of 4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol?

4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 545.63 g/mol, XLogP of 5.09, 7 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]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166080661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).