10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C27H19F2NO3 — CID 163875943

About 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 163875943) has the molecular formula C27H19F2NO3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 163875943
• Molecular Formula: C27H19F2NO3
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.13
• IUPAC Name: 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: CC1Cc2ccc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c2-c2cc(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C27H19F2NO3/c1-15-12-18-6-11-21(16-2-7-19(28)8-3-16)25(17-4-9-20(29)10-5-17)26(18)23-13-24(31)22(27(32)33)14-30(15)23/h2-11,13-15H,12H2,1H3,(H,32,33)
• InChIKey: POVUAKNNQYTXNR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 163875943) is 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CC1Cc2ccc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c2-c2cc(=O)c(C(=O)O)cn21.

What is the InChIKey of 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

The InChIKey is POVUAKNNQYTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NO3/c1-15-12-18-6-11-21(16-2-7-19(28)8-3-16)25(17-4-9-20(29)10-5-17)26(18)23-13-24(31)22(27(32)33)14-30(15)23/h2-11,13-15H,12H2,1H3,(H,32,33).

What are the key properties of 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?

10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 163875943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).