7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide

C17H19ClFN3O6 — CID 10873416

IUPAC7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C17H19ClFN3O6/c1-2-22-6-9(15(26)8-3-11(19)10(18)4-12(8)22)17(28)21-20-5-13(24)16(27)14(25)7-23/h3-6,13-14,16,23-25,27H,2,7H2,1H3,(H,21,28)/b20-5+/t13-,14+,16-/m0/s1
InChIKeyXQURUNNQRFFBFC-ANAUWPBMSA-N
MW415.81 g/mol
LogP-0.40
Rot. Bonds7

About 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide

7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide (PubChem CID 10873416) has the molecular formula C17H19ClFN3O6 and a molecular weight of 415.81 g/mol. Its IUPAC name is 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide
PubChem CID10873416
Molecular FormulaC17H19ClFN3O6
Molecular Weight415.81 g/mol
Exact Mass415.09
IUPAC Name7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C17H19ClFN3O6/c1-2-22-6-9(15(26)8-3-11(19)10(18)4-12(8)22)17(28)21-20-5-13(24)16(27)14(25)7-23/h3-6,13-14,16,23-25,27H,2,7H2,1H3,(H,21,28)/b20-5+/t13-,14+,16-/m0/s1
InChIKeyXQURUNNQRFFBFC-ANAUWPBMSA-N
XLogP-0.40
TPSA144.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide with MolForge

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Related Compounds

1-ethyl-6-fluoro-N-[(E)-(4-hydroxyphenyl)methylideneamino]-7-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 135722709
di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10938820
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
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
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
N-(2,4-dichlorophenyl)-1-ethyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxamide
CID 30133604
6-chloro-1-ethyl-N-(2-hydroxyethyl)-4-oxoquinoline-3-carboxamide
CID 30132194
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497
1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167971792
7-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3113821

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide?
The IUPAC name of 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide (CID 10873416) is 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide?
The canonical SMILES for 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide is CCn1cc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc(F)c(Cl)cc21.
What is the InChIKey of 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide?
The InChIKey is XQURUNNQRFFBFC-ANAUWPBMSA-N. The full InChI is InChI=1S/C17H19ClFN3O6/c1-2-22-6-9(15(26)8-3-11(19)10(18)4-12(8)22)17(28)21-20-5-13(24)16(27)14(25)7-23/h3-6,13-14,16,23-25,27H,2,7H2,1H3,(H,21,28)/b20-5+/t13-,14+,16-/m0/s1.
What are the key properties of 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide?
7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide has a molecular weight of 415.81 g/mol, XLogP of -0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide is sourced from PubChem (CID 10873416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).