N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine

C28H24F2N4 — CID 134272647

About N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine (PubChem CID 134272647) has the molecular formula C28H24F2N4 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine
• PubChem CID: 134272647
• Molecular Formula: C28H24F2N4
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.20
• IUPAC Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine
• SMILES: Fc1cc(F)c2[nH]cc(-c3nc(N[C@@H]4CC5CCC4CC5)c4cc5ccccc5cc4n3)c2c1
• InChI: InChI=1S/C28H24F2N4/c29-19-12-20-22(14-31-26(20)23(30)13-19)28-33-25-11-18-4-2-1-3-17(18)10-21(25)27(34-28)32-24-9-15-5-7-16(24)8-6-15/h1-4,10-16,24,31H,5-9H2,(H,32,33,34)/t15?,16?,24-/m1/s1
• InChIKey: AKKSRGYADJYFFA-KQPQDQJMSA-N
• XLogP: 7.20
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine?

The IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine (CID 134272647) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine.

What is the SMILES notation for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine?

The canonical SMILES for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine is Fc1cc(F)c2[nH]cc(-c3nc(N[C@@H]4CC5CCC4CC5)c4cc5ccccc5cc4n3)c2c1.

What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine?

The InChIKey is AKKSRGYADJYFFA-KQPQDQJMSA-N. The full InChI is InChI=1S/C28H24F2N4/c29-19-12-20-22(14-31-26(20)23(30)13-19)28-33-25-11-18-4-2-1-3-17(18)10-21(25)27(34-28)32-24-9-15-5-7-16(24)8-6-15/h1-4,10-16,24,31H,5-9H2,(H,32,33,34)/t15?,16?,24-/m1/s1.

What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine?

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine has a molecular weight of 454.52 g/mol, XLogP of 7.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5,7-difluoro-1H-indol-3-yl)benzo[g]quinazolin-4-amine is sourced from PubChem (CID 134272647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).