6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid

C22H22FN3O4 — CID 59634602

IUPAC6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C22H22FN3O4/c1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19/h5-12H,1-4H3,(H,25,29)(H,27,28)/t12-/m0/s1
InChIKeyAVOAWIMMQKTGOZ-LBPRGKRZSA-N
MW411.43 g/mol
LogP4.72
Rot. Bonds4

About 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid

6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 59634602) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID59634602
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C22H22FN3O4/c1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19/h5-12H,1-4H3,(H,25,29)(H,27,28)/t12-/m0/s1
InChIKeyAVOAWIMMQKTGOZ-LBPRGKRZSA-N
XLogP4.72
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid (CID 59634602) is 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.
What is the InChIKey of 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is AVOAWIMMQKTGOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19/h5-12H,1-4H3,(H,25,29)(H,27,28)/t12-/m0/s1.
What are the key properties of 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 59634602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).