7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid

C16H16ClFN2O3 — CID 139640784

IUPAC7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid
SMILESCC1(C)N(n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)C1(C)C
InChIInChI=1S/C16H16ClFN2O3/c1-15(2)16(3,4)20(15)19-7-9(14(22)23)13(21)8-5-11(18)10(17)6-12(8)19/h5-7H,1-4H3,(H,22,23)
InChIKeySNGUCRGVANZTDI-UHFFFAOYSA-N
MW338.77 g/mol
LogP3.00
Rot. Bonds2

About 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid

7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid (PubChem CID 139640784) has the molecular formula C16H16ClFN2O3 and a molecular weight of 338.77 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid
PubChem CID139640784
Molecular FormulaC16H16ClFN2O3
Molecular Weight338.77 g/mol
Exact Mass338.08
IUPAC Name7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid
SMILESCC1(C)N(n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)C1(C)C
InChIInChI=1S/C16H16ClFN2O3/c1-15(2)16(3,4)20(15)19-7-9(14(22)23)13(21)8-5-11(18)10(17)6-12(8)19/h5-7H,1-4H3,(H,22,23)
InChIKeySNGUCRGVANZTDI-UHFFFAOYSA-N
XLogP3.00
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 10406553
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
6-fluoro-1,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
CID 118596050
1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71588148
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-chloro-1-methyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66487885
6,7-difluoro-1-(2-methylcyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139655183
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid (CID 139640784) is 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid is CC1(C)N(n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)C1(C)C.
What is the InChIKey of 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is SNGUCRGVANZTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3/c1-15(2)16(3,4)20(15)19-7-9(14(22)23)13(21)8-5-11(18)10(17)6-12(8)19/h5-7H,1-4H3,(H,22,23).
What are the key properties of 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid?
7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 338.77 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-oxo-1-(2,2,3,3-tetramethylaziridin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 139640784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).