1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

C20H27FN4O3 — CID 167971792

IUPAC1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N[C@@H](C)[C@H](C)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C20H27FN4O3/c1-4-24-11-15(20(28)23-12(2)13(3)26)19(27)14-9-16(21)18(10-17(14)24)25-7-5-22-6-8-25/h9-13,22,26H,4-8H2,1-3H3,(H,23,28)/t12-,13-/m0/s1
InChIKeyKXTPXKXWPCAKRG-STQMWFEESA-N
MW390.46 g/mol
LogP1.07
Rot. Bonds5

About 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide

1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 167971792) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
PubChem CID167971792
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)N[C@@H](C)[C@H](C)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C20H27FN4O3/c1-4-24-11-15(20(28)23-12(2)13(3)26)19(27)14-9-16(21)18(10-17(14)24)25-7-5-22-6-8-25/h9-13,22,26H,4-8H2,1-3H3,(H,23,28)/t12-,13-/m0/s1
InChIKeyKXTPXKXWPCAKRG-STQMWFEESA-N
XLogP1.07
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
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
1,1-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
N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276124
N-cyclopropyl-N,1-diethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276093
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide (CID 167971792) is 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is CCn1cc(C(=O)N[C@@H](C)[C@H](C)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is KXTPXKXWPCAKRG-STQMWFEESA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-4-24-11-15(20(28)23-12(2)13(3)26)19(27)14-9-16(21)18(10-17(14)24)25-7-5-22-6-8-25/h9-13,22,26H,4-8H2,1-3H3,(H,23,28)/t12-,13-/m0/s1.
What are the key properties of 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide?
1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 167971792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).