1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid

C25H29F4N3O5 — CID 19691218

IUPAC1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(N(CC(F)(F)F)C(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C25H29F4N3O5/c1-13-19-16(14-5-6-14)9-17(22(34)35)21(33)31(19)11-18(26)20(13)30-8-7-15(10-30)32(12-25(27,28)29)23(36)37-24(2,3)4/h9,11,14-15H,5-8,10,12H2,1-4H3,(H,34,35)
InChIKeyHZRKFOAHLHNHIK-UHFFFAOYSA-N
MW527.52 g/mol
LogP4.70
Rot. Bonds5

About 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 19691218) has the molecular formula C25H29F4N3O5 and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID19691218
Molecular FormulaC25H29F4N3O5
Molecular Weight527.52 g/mol
Exact Mass527.20
IUPAC Name1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(N(CC(F)(F)F)C(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C25H29F4N3O5/c1-13-19-16(14-5-6-14)9-17(22(34)35)21(33)31(19)11-18(26)20(13)30-8-7-15(10-30)32(12-25(27,28)29)23(36)37-24(2,3)4/h9,11,14-15H,5-8,10,12H2,1-4H3,(H,34,35)
InChIKeyHZRKFOAHLHNHIK-UHFFFAOYSA-N
XLogP4.70
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid (CID 19691218) is 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid is Cc1c(N2CCC(N(CC(F)(F)F)C(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is HZRKFOAHLHNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O5/c1-13-19-16(14-5-6-14)9-17(22(34)35)21(33)31(19)11-18(26)20(13)30-8-7-15(10-30)32(12-25(27,28)29)23(36)37-24(2,3)4/h9,11,14-15H,5-8,10,12H2,1-4H3,(H,34,35).
What are the key properties of 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 527.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 19691218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).