1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate

C19H20FN3O3 — CID 25273623

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IUPAC1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate
SMILESC[NH+]1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1
InChIInChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
InChIKeyQMLVECGLEOSESV-RYUDHWBXSA-N
MW357.39 g/mol
LogP-0.69
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate

1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 25273623) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate
PubChem CID25273623
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate
SMILESC[NH+]1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1
InChIInChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
InChIKeyQMLVECGLEOSESV-RYUDHWBXSA-N
XLogP-0.69
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate (CID 25273623) is 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate is C[NH+]1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is QMLVECGLEOSESV-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate?
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 357.39 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 25273623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).