1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid

C16H11F2N3O4 — CID 19903250

IUPAC1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid
SMILESO=C(O)C1C(=O)c2cc(F)c(-n3ccnc3)c(F)c2N(C2CC2)C1=O
InChIInChI=1S/C16H11F2N3O4/c17-9-5-8-12(11(18)13(9)20-4-3-19-6-20)21(7-1-2-7)15(23)10(14(8)22)16(24)25/h3-7,10H,1-2H2,(H,24,25)
InChIKeySJIFAXMFBVVMDK-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.54
Rot. Bonds3

About 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid (PubChem CID 19903250) has the molecular formula C16H11F2N3O4 and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid
PubChem CID19903250
Molecular FormulaC16H11F2N3O4
Molecular Weight347.28 g/mol
Exact Mass347.07
IUPAC Name1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid
SMILESO=C(O)C1C(=O)c2cc(F)c(-n3ccnc3)c(F)c2N(C2CC2)C1=O
InChIInChI=1S/C16H11F2N3O4/c17-9-5-8-12(11(18)13(9)20-4-3-19-6-20)21(7-1-2-7)15(23)10(14(8)22)16(24)25/h3-7,10H,1-2H2,(H,24,25)
InChIKeySJIFAXMFBVVMDK-UHFFFAOYSA-N
XLogP1.54
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-imidazol-1-ylbenzoic acid
CID 63078087
6-fluoro-8-hydroxy-7-imidazol-1-yl-1-(methylamino)-2-oxo-3,4-dihydroquinoline-3-carboxylic acid
CID 57084941
1-[4-(chloromethyl)-2,6-difluorophenyl]imidazole
CID 63077070
1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 67847462
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509822
1-cyclopropyl-6,8-difluoro-7-(imidazol-1-ylmethyl)-4-oxoquinoline-3-carboxylic acid
CID 122197410
ethyl 1-cyclopropyl-7-fluoro-8-imidazol-1-yl-9-methyl-4-oxoquinolizine-3-carboxylate
CID 10689540
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(imidazole-1-carbonyl)quinolin-4-one
CID 175207846
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
CID 117339835
1-(3,5-difluoro-4-imidazol-1-ylphenyl)-N-methylmethanamine
CID 63076477
1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylic acid
CID 171716389

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid (CID 19903250) is 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid is O=C(O)C1C(=O)c2cc(F)c(-n3ccnc3)c(F)c2N(C2CC2)C1=O.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid?
The InChIKey is SJIFAXMFBVVMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O4/c17-9-5-8-12(11(18)13(9)20-4-3-19-6-20)21(7-1-2-7)15(23)10(14(8)22)16(24)25/h3-7,10H,1-2H2,(H,24,25).
What are the key properties of 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid has a molecular weight of 347.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-7-imidazol-1-yl-2,4-dioxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19903250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).