4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline

C22H25BrClF3N4O — CID 174103578

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline (PubChem CID 174103578) has the molecular formula C22H25BrClF3N4O and a molecular weight of 533.82 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline
• PubChem CID: 174103578
• Molecular Formula: C22H25BrClF3N4O
• Molecular Weight: 533.82 g/mol
• Exact Mass: 532.09
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline
• SMILES: CN1CC(COc2nc(N3CC4CCC(C4)C3)c3cc(Cl)c(Br)c(F)c3n2)CC(F)(F)C1
• InChI: InChI=1S/C22H25BrClF3N4O/c1-30-7-14(6-22(26,27)11-30)10-32-21-28-19-15(5-16(24)17(23)18(19)25)20(29-21)31-8-12-2-3-13(4-12)9-31/h5,12-14H,2-4,6-11H2,1H3
• InChIKey: CLTRKMOIJRJSEZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.82
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline (CID 174103578) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline is CN1CC(COc2nc(N3CC4CCC(C4)C3)c3cc(Cl)c(Br)c(F)c3n2)CC(F)(F)C1.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline?

The InChIKey is CLTRKMOIJRJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClF3N4O/c1-30-7-14(6-22(26,27)11-30)10-32-21-28-19-15(5-16(24)17(23)18(19)25)20(29-21)31-8-12-2-3-13(4-12)9-31/h5,12-14H,2-4,6-11H2,1H3.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline?

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline has a molecular weight of 533.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-bromo-6-chloro-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazoline is sourced from PubChem (CID 174103578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).