1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H22FN3O5 — CID 44513991

IUPAC1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccco4)CC3)cc21
InChIInChI=1S/C23H22FN3O5/c1-2-25-14-17(23(30)31)22(29)16-12-18(24)20(13-19(16)25)26-7-9-27(10-8-26)21(28)6-5-15-4-3-11-32-15/h3-6,11-14H,2,7-10H2,1H3,(H,30,31)/b6-5+
InChIKeyXQXDTNLJSZQOBJ-AATRIKPKSA-N
MW439.44 g/mol
LogP2.81
Rot. Bonds5

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

1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 44513991) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID44513991
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccco4)CC3)cc21
InChIInChI=1S/C23H22FN3O5/c1-2-25-14-17(23(30)31)22(29)16-12-18(24)20(13-19(16)25)26-7-9-27(10-8-26)21(28)6-5-15-4-3-11-32-15/h3-6,11-14H,2,7-10H2,1H3,(H,30,31)/b6-5+
InChIKeyXQXDTNLJSZQOBJ-AATRIKPKSA-N
XLogP2.81
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 44513991) is 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccco4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XQXDTNLJSZQOBJ-AATRIKPKSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-2-25-14-17(23(30)31)22(29)16-12-18(24)20(13-19(16)25)26-7-9-27(10-8-26)21(28)6-5-15-4-3-11-32-15/h3-6,11-14H,2,7-10H2,1H3,(H,30,31)/b6-5+.
What are the key properties of 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 439.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 44513991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).