1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid

C27H29FN4O6 — CID 86276134

IUPAC1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cc21
InChIInChI=1S/C27H29FN4O6/c1-3-30-15-20(26(35)36)24(33)19-13-21(28)23(14-22(19)30)31-9-11-32(12-10-31)25(34)17(2)29-27(37)38-16-18-7-5-4-6-8-18/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,29,37)(H,35,36)/t17-/m0/s1
InChIKeyCTBKJVYVENAUQU-KRWDZBQOSA-N
MW524.55 g/mol
LogP2.82
Rot. Bonds7

About 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 86276134) has the molecular formula C27H29FN4O6 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID86276134
Molecular FormulaC27H29FN4O6
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cc21
InChIInChI=1S/C27H29FN4O6/c1-3-30-15-20(26(35)36)24(33)19-13-21(28)23(14-22(19)30)31-9-11-32(12-10-31)25(34)17(2)29-27(37)38-16-18-7-5-4-6-8-18/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,29,37)(H,35,36)/t17-/m0/s1
InChIKeyCTBKJVYVENAUQU-KRWDZBQOSA-N
XLogP2.82
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-6-fluoro-7-[4-[[4-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 144870746
1-ethyl-6-fluoro-7-[4-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173304
7-[4-[[4-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118184108
1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173267
1-ethyl-6-fluoro-7-[4-[[4-[2-[5-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3,4-oxadiazol-2-yl]propanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184462
1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184406
1-ethyl-6-fluoro-7-[4-[[4-[2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoylamino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118173248
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805
7-[4-[[4-[[(2R,5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(3R,6R)-1-[4-(hydroxymethyl)phenyl]-3,6,7-trimethyloctane-2,5-dione
CID 160686999
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 118184472

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 86276134) is 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)OCc4ccccc4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is CTBKJVYVENAUQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29FN4O6/c1-3-30-15-20(26(35)36)24(33)19-13-21(28)23(14-22(19)30)31-9-11-32(12-10-31)25(34)17(2)29-27(37)38-16-18-7-5-4-6-8-18/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,29,37)(H,35,36)/t17-/m0/s1.
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid?
1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 524.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 86276134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).