(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

C32H39ClFN5O — CID 170409122

About (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (PubChem CID 170409122) has the molecular formula C32H39ClFN5O and a molecular weight of 564.15 g/mol. Its IUPAC name is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

Molecular Properties

• Compound Name: (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• PubChem CID: 170409122
• Molecular Formula: C32H39ClFN5O
• Molecular Weight: 564.15 g/mol
• Exact Mass: 563.28
• IUPAC Name: (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• SMILES: C/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(CCCCN(C)C)nc2c1F
• InChI: InChI=1S/C32H39ClFN5O/c1-20-9-5-6-10-22(20)16-25(40)15-21(2)29-27(33)17-26-31(30(29)34)36-28(11-7-8-14-38(3)4)37-32(26)39-18-23-12-13-24(19-39)35-23/h5-6,9-10,15-17,23-24,35,40H,7-8,11-14,18-19H2,1-4H3/b21-15+,25-16+
• InChIKey: JOQJVZXZJVAAOY-UPXQHGRYSA-N
• XLogP: 6.56
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.15
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (CID 170409122) is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

What is the SMILES notation for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The canonical SMILES for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is C/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(CCCCN(C)C)nc2c1F.

What is the InChIKey of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The InChIKey is JOQJVZXZJVAAOY-UPXQHGRYSA-N. The full InChI is InChI=1S/C32H39ClFN5O/c1-20-9-5-6-10-22(20)16-25(40)15-21(2)29-27(33)17-26-31(30(29)34)36-28(11-7-8-14-38(3)4)37-32(26)39-18-23-12-13-24(19-39)35-23/h5-6,9-10,15-17,23-24,35,40H,7-8,11-14,18-19H2,1-4H3/b21-15+,25-16+.

What are the key properties of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol has a molecular weight of 564.15 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[4-(dimethylamino)butyl]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is sourced from PubChem (CID 170409122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).