4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C29H30ClFN6O — CID 170094405

About 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170094405) has the molecular formula C29H30ClFN6O and a molecular weight of 533.05 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170094405
• Molecular Formula: C29H30ClFN6O
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C1CN(c2nc(N3CC4CC[C@@H]3CN4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
• InChI: InChI=1S/C29H30ClFN6O/c1-35(2)19-14-36(15-19)29-33-27-23(28(34-29)37-13-17-7-8-18(37)12-32-17)11-24(30)25(26(27)31)22-10-20(38)9-16-5-3-4-6-21(16)22/h3-6,9-11,17-19,32,38H,7-8,12-15H2,1-2H3/t17?,18-/m1/s1
• InChIKey: SFHBHXVFYYHGGV-QRWMCTBCSA-N
• XLogP: 4.64
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170094405) is 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc(N3CC4CC[C@@H]3CN4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.

What is the InChIKey of 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is SFHBHXVFYYHGGV-QRWMCTBCSA-N. The full InChI is InChI=1S/C29H30ClFN6O/c1-35(2)19-14-36(15-19)29-33-27-23(28(34-29)37-13-17-7-8-18(37)12-32-17)11-24(30)25(26(27)31)22-10-20(38)9-16-5-3-4-6-21(16)22/h3-6,9-11,17-19,32,38H,7-8,12-15H2,1-2H3/t17?,18-/m1/s1.

What are the key properties of 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 533.05 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170094405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).