N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine

C23H19ClFN5O2 — CID 156640030

About N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine

N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine (PubChem CID 156640030) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine
• PubChem CID: 156640030
• Molecular Formula: C23H19ClFN5O2
• Molecular Weight: 451.89 g/mol
• Exact Mass: 451.12
• IUPAC Name: N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine
• SMILES: CN1C2CCC1(C#Cc1cc3ncnc(Nc4cccc(Cl)c4F)c3cc1[N+](=O)[O-])CC2
• InChI: InChI=1S/C23H19ClFN5O2/c1-29-15-6-9-23(29,10-7-15)8-5-14-11-19-16(12-20(14)30(31)32)22(27-13-26-19)28-18-4-2-3-17(24)21(18)25/h2-4,11-13,15H,6-7,9-10H2,1H3,(H,26,27,28)
• InChIKey: PWDOJCZOYHJWRS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 84.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine?

The IUPAC name of N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine (CID 156640030) is N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine?

The canonical SMILES for N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine is CN1C2CCC1(C#Cc1cc3ncnc(Nc4cccc(Cl)c4F)c3cc1[N+](=O)[O-])CC2.

What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine?

The InChIKey is PWDOJCZOYHJWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-29-15-6-9-23(29,10-7-15)8-5-14-11-19-16(12-20(14)30(31)32)22(27-13-26-19)28-18-4-2-3-17(24)21(18)25/h2-4,11-13,15H,6-7,9-10H2,1H3,(H,26,27,28).

What are the key properties of N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine?

N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine has a molecular weight of 451.89 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 156640030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).