2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

C30H30ClF2N5O — CID 162766582

About 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 162766582) has the molecular formula C30H30ClF2N5O and a molecular weight of 550.05 g/mol. Its IUPAC name is 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
• PubChem CID: 162766582
• Molecular Formula: C30H30ClF2N5O
• Molecular Weight: 550.05 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
• SMILES: CN(C)c1ccc(CCc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)cc1
• InChI: InChI=1S/C30H30ClF2N5O/c1-37(2)20-11-6-17(7-12-20)8-13-25-35-29-21(30(36-25)38-15-18-9-10-19(16-38)34-18)14-22(31)26(28(29)33)27-23(32)4-3-5-24(27)39/h3-7,11-12,14,18-19,34,39H,8-10,13,15-16H2,1-2H3
• InChIKey: ANSNIHUXMUFSHP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The IUPAC name of 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (CID 162766582) is 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

What is the SMILES notation for 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The canonical SMILES for 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is CN(C)c1ccc(CCc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)cc1.

What is the InChIKey of 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

The InChIKey is ANSNIHUXMUFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O/c1-37(2)20-11-6-17(7-12-20)8-13-25-35-29-21(30(36-25)38-15-18-9-10-19(16-38)34-18)14-22(31)26(28(29)33)27-23(32)4-3-5-24(27)39/h3-7,11-12,14,18-19,34,39H,8-10,13,15-16H2,1-2H3.

What are the key properties of 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?

2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 550.05 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 162766582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).