1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C21H25FN4O4 — CID 57145393

IUPAC1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCONC(C)=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C21H25FN4O4/c1-13(23-30-2)11-24-5-7-25(8-6-24)19-10-18-15(9-17(19)22)20(27)16(21(28)29)12-26(18)14-3-4-14/h9-12,14,23H,3-8H2,1-2H3,(H,28,29)
InChIKeyBVPZBWYMLGWZQB-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.31
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 57145393) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID57145393
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCONC(C)=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C21H25FN4O4/c1-13(23-30-2)11-24-5-7-25(8-6-24)19-10-18-15(9-17(19)22)20(27)16(21(28)29)12-26(18)14-3-4-14/h9-12,14,23H,3-8H2,1-2H3,(H,28,29)
InChIKeyBVPZBWYMLGWZQB-UHFFFAOYSA-N
XLogP2.31
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514
1-cyclopropyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15724453
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 57145393) is 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CONC(C)=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BVPZBWYMLGWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-13(23-30-2)11-24-5-7-25(8-6-24)19-10-18-15(9-17(19)22)20(27)16(21(28)29)12-26(18)14-3-4-14/h9-12,14,23H,3-8H2,1-2H3,(H,28,29).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 416.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57145393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).