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

C24H24ClFN2O5 — CID 11547408

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C24H24ClFN2O5/c1-24(2,3)33-23(32)27(4)13-16-11-17(22(30)31)21(29)28-12-14(8-9-19(16)28)10-15-6-5-7-18(25)20(15)26/h5-9,11-12H,10,13H2,1-4H3,(H,30,31)
InChIKeyYVPVNZCZRRMLGH-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.75
Rot. Bonds5

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11547408) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11547408
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C24H24ClFN2O5/c1-24(2,3)33-23(32)27(4)13-16-11-17(22(30)31)21(29)28-12-14(8-9-19(16)28)10-15-6-5-7-18(25)20(15)26/h5-9,11-12H,10,13H2,1-4H3,(H,30,31)
InChIKeyYVPVNZCZRRMLGH-UHFFFAOYSA-N
XLogP4.75
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11547408) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid is CN(Cc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is YVPVNZCZRRMLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O5/c1-24(2,3)33-23(32)27(4)13-16-11-17(22(30)31)21(29)28-12-14(8-9-19(16)28)10-15-6-5-7-18(25)20(15)26/h5-9,11-12H,10,13H2,1-4H3,(H,30,31).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 474.92 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11547408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).