7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid

C23H22ClFN2O5 — CID 11554401

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11554401) has the molecular formula C23H22ClFN2O5 and a molecular weight of 460.89 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 11554401
• Molecular Formula: C23H22ClFN2O5
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.12
• IUPAC Name: 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
• InChI: InChI=1S/C23H22ClFN2O5/c1-23(2,3)32-22(31)26-11-15-10-16(21(29)30)20(28)27-12-13(7-8-18(15)27)9-14-5-4-6-17(24)19(14)25/h4-8,10,12H,9,11H2,1-3H3,(H,26,31)(H,29,30)
• InChIKey: ZHHMBGBTSXWILE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11554401) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid is CC(C)(C)OC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.

What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is ZHHMBGBTSXWILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5/c1-23(2,3)32-22(31)26-11-15-10-16(21(29)30)20(28)27-12-13(7-8-18(15)27)9-14-5-4-6-17(24)19(14)25/h4-8,10,12H,9,11H2,1-3H3,(H,26,31)(H,29,30).

What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid?

7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 460.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11554401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).