7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H22FN3O4 — CID 155551758

IUPAC7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C21H22FN3O4/c1-2-3-19(26)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)20(27)15(21(28)29)12-25(17)13-4-5-13/h2-3,10-13H,4-9H2,1H3,(H,28,29)/b3-2+
InChIKeyMHLYLKHQGHIYHN-NSCUHMNNSA-N
MW399.42 g/mol
LogP2.40
Rot. Bonds4

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

7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155551758) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID155551758
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESC/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C21H22FN3O4/c1-2-3-19(26)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)20(27)15(21(28)29)12-25(17)13-4-5-13/h2-3,10-13H,4-9H2,1H3,(H,28,29)/b3-2+
InChIKeyMHLYLKHQGHIYHN-NSCUHMNNSA-N
XLogP2.40
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155551758) is 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MHLYLKHQGHIYHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-2-3-19(26)24-8-6-23(7-9-24)18-11-17-14(10-16(18)22)20(27)15(21(28)29)12-25(17)13-4-5-13/h2-3,10-13H,4-9H2,1H3,(H,28,29)/b3-2+.
What are the key properties of 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155551758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).