1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C18H18FN3O4 — CID 54471087

IUPAC1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESO=Cc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc2n1C1CC1
InChIInChI=1S/C18H18FN3O4/c19-12-7-11-13(8-14(12)21-5-3-20-4-6-21)22(10-1-2-10)15(9-23)16(17(11)24)18(25)26/h7-10,20H,1-6H2,(H,25,26)
InChIKeyXIKNVJJYFXLUDJ-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.40
Rot. Bonds4

About 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 54471087) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID54471087
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESO=Cc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc2n1C1CC1
InChIInChI=1S/C18H18FN3O4/c19-12-7-11-13(8-14(12)21-5-3-20-4-6-21)22(10-1-2-10)15(9-23)16(17(11)24)18(25)26/h7-10,20H,1-6H2,(H,25,26)
InChIKeyXIKNVJJYFXLUDJ-UHFFFAOYSA-N
XLogP1.40
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 54471087) is 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is O=Cc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is XIKNVJJYFXLUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-12-7-11-13(8-14(12)21-5-3-20-4-6-21)22(10-1-2-10)15(9-23)16(17(11)24)18(25)26/h7-10,20H,1-6H2,(H,25,26).
What are the key properties of 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 359.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 54471087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).