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

C19H20FN3O2 — CID 54387388

IUPAC1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde
SMILESCN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C=O)cn2C1CC1
InChIInChI=1S/C19H20FN3O2/c1-21-8-14-4-13(21)9-23(14)18-6-17-15(5-16(18)20)19(25)11(10-24)7-22(17)12-2-3-12/h5-7,10,12-14H,2-4,8-9H2,1H3/t13-,14-/m0/s1
InChIKeyVEEYHCKGGGNLMP-KBPBESRZSA-N
MW341.39 g/mol
LogP2.18
Rot. Bonds3

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

1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde (PubChem CID 54387388) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde
PubChem CID54387388
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde
SMILESCN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C=O)cn2C1CC1
InChIInChI=1S/C19H20FN3O2/c1-21-8-14-4-13(21)9-23(14)18-6-17-15(5-16(18)20)19(25)11(10-24)7-22(17)12-2-3-12/h5-7,10,12-14H,2-4,8-9H2,1H3/t13-,14-/m0/s1
InChIKeyVEEYHCKGGGNLMP-KBPBESRZSA-N
XLogP2.18
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

1-cyclopropyl-6-fluoro-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 11453793
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate
CID 134822647
[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylideneazanium
CID 147005607
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
1-cyclopropyl-6-fluoro-8-methoxy-7-methyl-4-oxoquinoline-3-carbaldehyde
CID 143437109
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-ylmethyl)quinoline-3-carbaldehyde
CID 54289328
12-cyclopropyl-18-fluoro-8-methyl-15-oxo-2,8,12-triazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carbaldehyde
CID 88587280
1-cyclopropyl-7-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486806
[1-cyclopropyl-6-fluoro-7-(4-formyl-2,5-dimethylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 88671062
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(quinolin-8-ylmethyl)piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486802

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde (CID 54387388) is 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde is CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C=O)cn2C1CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde?
The InChIKey is VEEYHCKGGGNLMP-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-21-8-14-4-13(21)9-23(14)18-6-17-15(5-16(18)20)19(25)11(10-24)7-22(17)12-2-3-12/h5-7,10,12-14H,2-4,8-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde?
1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde has a molecular weight of 341.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 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-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 54387388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).