1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H24FN3O4 — CID 155531767

IUPAC1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C23H24FN3O4/c1-2-3-4-5-21(28)26-10-8-25(9-11-26)20-13-19-16(12-18(20)24)22(29)17(23(30)31)14-27(19)15-6-7-15/h2-5,12-15H,6-11H2,1H3,(H,30,31)/b3-2+,5-4+
InChIKeyMDBSONGOWNNGIE-MQQKCMAXSA-N
MW425.46 g/mol
LogP2.95
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 155531767) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID155531767
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C23H24FN3O4/c1-2-3-4-5-21(28)26-10-8-25(9-11-26)20-13-19-16(12-18(20)24)22(29)17(23(30)31)14-27(19)15-6-7-15/h2-5,12-15H,6-11H2,1H3,(H,30,31)/b3-2+,5-4+
InChIKeyMDBSONGOWNNGIE-MQQKCMAXSA-N
XLogP2.95
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 155531767) is 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is C/C=C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MDBSONGOWNNGIE-MQQKCMAXSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-2-3-4-5-21(28)26-10-8-25(9-11-26)20-13-19-16(12-18(20)24)22(29)17(23(30)31)14-27(19)15-6-7-15/h2-5,12-15H,6-11H2,1H3,(H,30,31)/b3-2+,5-4+.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155531767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).