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

C41H44FN7O9 — CID 118184462

IUPAC1-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
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(C)c5nnc(C(NC(=O)OCc6ccccc6)C(C)C)o5)cc4)CC3)cc21
InChIInChI=1S/C41H44FN7O9/c1-5-47-21-30(39(52)53)35(50)29-19-31(42)33(20-32(29)47)48-15-17-49(18-16-48)41(55)57-23-27-11-13-28(14-12-27)43-36(51)25(4)37-45-46-38(58-37)34(24(2)3)44-40(54)56-22-26-9-7-6-8-10-26/h6-14,19-21,24-25,34H,5,15-18,22-23H2,1-4H3,(H,43,51)(H,44,54)(H,52,53)
InChIKeyPAIFICFHDMVJCH-UHFFFAOYSA-N
MW797.84 g/mol
LogP6.07
Rot. Bonds13

About 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

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 (PubChem CID 118184462) has the molecular formula C41H44FN7O9 and a molecular weight of 797.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID118184462
Molecular FormulaC41H44FN7O9
Molecular Weight797.84 g/mol
Exact Mass797.32
IUPAC Name1-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
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(C)c5nnc(C(NC(=O)OCc6ccccc6)C(C)C)o5)cc4)CC3)cc21
InChIInChI=1S/C41H44FN7O9/c1-5-47-21-30(39(52)53)35(50)29-19-31(42)33(20-32(29)47)48-15-17-49(18-16-48)41(55)57-23-27-11-13-28(14-12-27)43-36(51)25(4)37-45-46-38(58-37)34(24(2)3)44-40(54)56-22-26-9-7-6-8-10-26/h6-14,19-21,24-25,34H,5,15-18,22-23H2,1-4H3,(H,43,51)(H,44,54)(H,52,53)
InChIKeyPAIFICFHDMVJCH-UHFFFAOYSA-N
XLogP6.07
TPSA198.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.84
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 86276134
7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 144870768
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
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
7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118173320
7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123781438
7-[4-[[4-[[6-(carbamoylamino)-2-methylhexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 123153441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(C)c5nnc(C(NC(=O)OCc6ccccc6)C(C)C)o5)cc4)CC3)cc21.
What is the InChIKey of 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?
The InChIKey is PAIFICFHDMVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN7O9/c1-5-47-21-30(39(52)53)35(50)29-19-31(42)33(20-32(29)47)48-15-17-49(18-16-48)41(55)57-23-27-11-13-28(14-12-27)43-36(51)25(4)37-45-46-38(58-37)34(24(2)3)44-40(54)56-22-26-9-7-6-8-10-26/h6-14,19-21,24-25,34H,5,15-18,22-23H2,1-4H3,(H,43,51)(H,44,54)(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 797.84 g/mol, XLogP of 6.07, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118184462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).