8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid

C21H22F3N5O4 — CID 151145803

IUPAC8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid
SMILESCCN1C=C(C(=O)O)C(O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(OC(F)F)c21
InChIInChI=1S/C21H22F3N5O4/c1-2-27-11-13(19(31)32)17(30)12-10-14(22)16(18(15(12)27)33-20(23)24)28-6-8-29(9-7-28)21-25-4-3-5-26-21/h3-5,10-11,17,20,30H,2,6-9H2,1H3,(H,31,32)
InChIKeyMXEFKNBZXVKBDL-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.39
Rot. Bonds6

About 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid

8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid (PubChem CID 151145803) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid
PubChem CID151145803
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid
SMILESCCN1C=C(C(=O)O)C(O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(OC(F)F)c21
InChIInChI=1S/C21H22F3N5O4/c1-2-27-11-13(19(31)32)17(30)12-10-14(22)16(18(15(12)27)33-20(23)24)28-6-8-29(9-7-28)21-25-4-3-5-26-21/h3-5,10-11,17,20,30H,2,6-9H2,1H3,(H,31,32)
InChIKeyMXEFKNBZXVKBDL-UHFFFAOYSA-N
XLogP2.39
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid?
The IUPAC name of 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid (CID 151145803) is 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid.
What is the SMILES notation for 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid?
The canonical SMILES for 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid is CCN1C=C(C(=O)O)C(O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(OC(F)F)c21.
What is the InChIKey of 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid?
The InChIKey is MXEFKNBZXVKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-2-27-11-13(19(31)32)17(30)12-10-14(22)16(18(15(12)27)33-20(23)24)28-6-8-29(9-7-28)21-25-4-3-5-26-21/h3-5,10-11,17,20,30H,2,6-9H2,1H3,(H,31,32).
What are the key properties of 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid?
8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid has a molecular weight of 465.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-hydroxy-7-(4-pyrimidin-2-ylpiperazin-1-yl)-4H-quinoline-3-carboxylic acid is sourced from PubChem (CID 151145803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).