N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

C21H29FN4O2 — CID 166276124

IUPACN-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCC(C)N(C)C(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C21H29FN4O2/c1-5-14(3)24(4)21(28)16-13-25(6-2)18-12-19(26-9-7-23-8-10-26)17(22)11-15(18)20(16)27/h11-14,23H,5-10H2,1-4H3
InChIKeyIRBMMYZCKADLPS-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.44
Rot. Bonds5

About N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 166276124) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID166276124
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC NameN-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCC(C)N(C)C(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C21H29FN4O2/c1-5-14(3)24(4)21(28)16-13-25(6-2)18-12-19(26-9-7-23-8-10-26)17(22)11-15(18)20(16)27/h11-14,23H,5-10H2,1-4H3
InChIKeyIRBMMYZCKADLPS-UHFFFAOYSA-N
XLogP2.44
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
N-cyclopropyl-N,1-diethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276093
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167971792
1-ethyl-6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167938737
1-ethyl-6-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167804333
1-ethyl-6-fluoro-N-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 10959389
N-(cyclopropylmethyl)-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167777571
N-cyclobutyl-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167928051
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 166276124) is N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is CCC(C)N(C)C(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is IRBMMYZCKADLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-5-14(3)24(4)21(28)16-13-25(6-2)18-12-19(26-9-7-23-8-10-26)17(22)11-15(18)20(16)27/h11-14,23H,5-10H2,1-4H3.
What are the key properties of N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 166276124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).