cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C21H21FN4O4 — CID 7762016

IUPACcyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC#N)cn3C2CC2)CC1
InChIInChI=1S/C21H21FN4O4/c1-13(27)24-5-7-25(8-6-24)19-11-18-15(10-17(19)22)20(28)16(21(29)30-9-4-23)12-26(18)14-2-3-14/h10-12,14H,2-3,5-9H2,1H3
InChIKeyFTKDZPHIBGUPRX-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.82
Rot. Bonds4

About cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 7762016) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID7762016
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Namecyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC#N)cn3C2CC2)CC1
InChIInChI=1S/C21H21FN4O4/c1-13(27)24-5-7-25(8-6-24)19-11-18-15(10-17(19)22)20(28)16(21(29)30-9-4-23)12-26(18)14-2-3-14/h10-12,14H,2-3,5-9H2,1H3
InChIKeyFTKDZPHIBGUPRX-UHFFFAOYSA-N
XLogP1.82
TPSA95.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
2-prop-2-ynylpent-4-ynoxycarbonyloxymethyl 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 147861187
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(imidazole-1-carbonyl)quinolin-4-one
CID 175207846
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-methylphenyl)prop-2-enoyl]quinolin-4-one
CID 175201729
[4-(2-prop-2-ynylpent-4-ynoxycarbonyl)phenyl] 1-cyclopropyl-6-fluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 140930752
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 7762016) is cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC#N)cn3C2CC2)CC1.
What is the InChIKey of cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is FTKDZPHIBGUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-13(27)24-5-7-25(8-6-24)19-11-18-15(10-17(19)22)20(28)16(21(29)30-9-4-23)12-26(18)14-2-3-14/h10-12,14H,2-3,5-9H2,1H3.
What are the key properties of cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 7762016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).