2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid

C24H29F4N3O6 — CID 66636802

IUPAC2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CNCc1cn(C2CCOC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C22H28FN3O4.C2HF3O2/c23-18-8-17-20(9-19(18)25-15-4-2-1-3-5-15)26(16-6-7-30-13-16)12-14(22(17)29)10-24-11-21(27)28;3-2(4,5)1(6)7/h8-9,12,15-16,24-25H,1-7,10-11,13H2,(H,27,28);(H,6,7)
InChIKeyRURQLFJXNNXEPK-UHFFFAOYSA-N
MW531.50 g/mol
LogP3.65
Rot. Bonds7

About 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66636802) has the molecular formula C24H29F4N3O6 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66636802
Molecular FormulaC24H29F4N3O6
Molecular Weight531.50 g/mol
Exact Mass531.20
IUPAC Name2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CNCc1cn(C2CCOC2)c2cc(NC3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C22H28FN3O4.C2HF3O2/c23-18-8-17-20(9-19(18)25-15-4-2-1-3-5-15)26(16-6-7-30-13-16)12-14(22(17)29)10-24-11-21(27)28;3-2(4,5)1(6)7/h8-9,12,15-16,24-25H,1-7,10-11,13H2,(H,27,28);(H,6,7)
InChIKeyRURQLFJXNNXEPK-UHFFFAOYSA-N
XLogP3.65
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 66636802) is 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CNCc1cn(C2CCOC2)c2cc(NC3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RURQLFJXNNXEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4.C2HF3O2/c23-18-8-17-20(9-19(18)25-15-4-2-1-3-5-15)26(16-6-7-30-13-16)12-14(22(17)29)10-24-11-21(27)28;3-2(4,5)1(6)7/h8-9,12,15-16,24-25H,1-7,10-11,13H2,(H,27,28);(H,6,7).
What are the key properties of 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(oxolan-3-yl)quinolin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66636802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).