6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one

C32H35FN7O3+ — CID 135770585

About 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one

6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one (PubChem CID 135770585) has the molecular formula C32H35FN7O3+ and a molecular weight of 584.68 g/mol. Its IUPAC name is 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one.

Molecular Properties

• Compound Name: 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
• PubChem CID: 135770585
• Molecular Formula: C32H35FN7O3+
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.28
• IUPAC Name: 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
• SMILES: CCCOc1ccc(C(=O)[N+]2(CC)CCNC(N)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1
• InChI: InChI=1S/C32H34FN7O3/c1-3-13-43-28-10-7-21(32(42)40(4-2)12-11-35-29(34)18-40)14-24(28)30-37-25-16-26-27(15-23(25)31(41)38-30)39(19-36-26)17-20-5-8-22(33)9-6-20/h5-10,14-16,19,29,35H,3-4,11-13,17-18,34H2,1-2H3/p+1
• InChIKey: LOEWOGXAIQBDHZ-UHFFFAOYSA-O
• XLogP: 3.78
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?

The IUPAC name of 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one (CID 135770585) is 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one.

What is the SMILES notation for 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?

The canonical SMILES for 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one is CCCOc1ccc(C(=O)[N+]2(CC)CCNC(N)C2)cc1-c1nc2cc3ncn(Cc4ccc(F)cc4)c3cc2c(=O)[nH]1.

What is the InChIKey of 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?

The InChIKey is LOEWOGXAIQBDHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34FN7O3/c1-3-13-43-28-10-7-21(32(42)40(4-2)12-11-35-29(34)18-40)14-24(28)30-37-25-16-26-27(15-23(25)31(41)38-30)39(19-36-26)17-20-5-8-22(33)9-6-20/h5-10,14-16,19,29,35H,3-4,11-13,17-18,34H2,1-2H3/p+1.

What are the key properties of 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one?

6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one has a molecular weight of 584.68 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3-amino-1-ethylpiperazin-1-ium-1-carbonyl)-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 135770585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).