9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one

C32H25FN3O2+ — CID 58836752

About 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one

9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58836752) has the molecular formula C32H25FN3O2+ and a molecular weight of 502.57 g/mol. Its IUPAC name is 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

• Compound Name: 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one
• PubChem CID: 58836752
• Molecular Formula: C32H25FN3O2+
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.19
• IUPAC Name: 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one
• SMILES: CNc1c2c(c(OC(C3=CC=[C+]C=C3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C32H25FN3O2/c1-34-28-25-13-8-18-35-29(25)31(38-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)27-26(28)20-36(32(27)37)19-21-14-16-24(33)17-15-21/h2,4-18,30,34H,19-20H2,1H3/q+1
• InChIKey: PWJPGCGITGJXDM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one?

The IUPAC name of 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58836752) is 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one.

What is the SMILES notation for 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one?

The canonical SMILES for 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one is CNc1c2c(c(OC(C3=CC=[C+]C=C3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.

What is the InChIKey of 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one?

The InChIKey is PWJPGCGITGJXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN3O2/c1-34-28-25-13-8-18-35-29(25)31(38-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)27-26(28)20-36(32(27)37)19-21-14-16-24(33)17-15-21/h2,4-18,30,34H,19-20H2,1H3/q+1.

What are the key properties of 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one?

9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 502.57 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[cyclohexatrienyl(phenyl)methoxy]-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58836752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).