7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid

C18H18F2N4O3 — CID 139679080

IUPAC7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(CC#N)CC3)c(F)c21
InChIInChI=1S/C18H18F2N4O3/c1-2-24-13(18(26)27)10-14(25)11-9-12(19)17(15(20)16(11)24)23-7-5-22(4-3-21)6-8-23/h9-10H,2,4-8H2,1H3,(H,26,27)
InChIKeyGUVMCBIJLVFFKS-UHFFFAOYSA-N
MW376.36 g/mol
LogP1.64
Rot. Bonds4

About 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid

7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid (PubChem CID 139679080) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid
PubChem CID139679080
Molecular FormulaC18H18F2N4O3
Molecular Weight376.36 g/mol
Exact Mass376.13
IUPAC Name7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid
SMILESCCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(CC#N)CC3)c(F)c21
InChIInChI=1S/C18H18F2N4O3/c1-2-24-13(18(26)27)10-14(25)11-9-12(19)17(15(20)16(11)24)23-7-5-22(4-3-21)6-8-23/h9-10H,2,4-8H2,1H3,(H,26,27)
InChIKeyGUVMCBIJLVFFKS-UHFFFAOYSA-N
XLogP1.64
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid with MolForge

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Related Compounds

sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride
CID 173371437
2-[4-(4-azido-2,6-difluorophenyl)piperazin-1-yl]acetonitrile
CID 91044481
1-butyl-8-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82246534
1-(cyclopropylmethyl)-6,8-difluoro-4-oxoquinoline-2-carboxylic acid
CID 82248878
2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
CID 117028294
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482131
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
1-ethyl-6,8-difluoro-7-[4-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 5482130
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
ethyl 7-[4-(cyanomethyl)piperazin-1-yl]-6-fluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14421160
1-(2,3-dihydroxypropyl)-8-fluoro-4-oxoquinoline-2-carboxylic acid
CID 82249184
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249

Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid (CID 139679080) is 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid is CCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(CC#N)CC3)c(F)c21.
What is the InChIKey of 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid?
The InChIKey is GUVMCBIJLVFFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-2-24-13(18(26)27)10-14(25)11-9-12(19)17(15(20)16(11)24)23-7-5-22(4-3-21)6-8-23/h9-10H,2,4-8H2,1H3,(H,26,27).
What are the key properties of 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid?
7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid has a molecular weight of 376.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 139679080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).