7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid

C20H23F2N3O4 — CID 18459845

IUPAC7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4NCCOC4C3)cc21
InChIInChI=1S/C20H23F2N3O4/c1-20(2,10-21)25-7-12(19(27)28)18(26)11-5-13(22)16(6-15(11)25)24-8-14-17(9-24)29-4-3-23-14/h5-7,14,17,23H,3-4,8-10H2,1-2H3,(H,27,28)
InChIKeySDMXOLIIWWLQBO-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.72
Rot. Bonds4

About 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid

7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 18459845) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID18459845
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4NCCOC4C3)cc21
InChIInChI=1S/C20H23F2N3O4/c1-20(2,10-21)25-7-12(19(27)28)18(26)11-5-13(22)16(6-15(11)25)24-8-14-17(9-24)29-4-3-23-14/h5-7,14,17,23H,3-4,8-10H2,1-2H3,(H,27,28)
InChIKeySDMXOLIIWWLQBO-UHFFFAOYSA-N
XLogP1.72
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-3-acetyl-1-ethyl-6-fluoroquinolin-4-one
CID 59099809
7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57324823
7-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67599830
7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-5-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15070079
7-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-8-ethynyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22857290
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-6-fluoro-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid;hydrochloride
CID 171714221
7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10472868
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
1-cyclopropyl-6-fluoro-7-[3-(4-methylcyclohexyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 23313604
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
[7-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67845340
1-ethyl-6-fluoro-7-[3-(furan-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839394

Frequently Asked Questions

What is the IUPAC name of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 18459845) is 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid is CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4NCCOC4C3)cc21.
What is the InChIKey of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SDMXOLIIWWLQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-20(2,10-21)25-7-12(19(27)28)18(26)11-5-13(22)16(6-15(11)25)24-8-14-17(9-24)29-4-3-23-14/h5-7,14,17,23H,3-4,8-10H2,1-2H3,(H,27,28).
What are the key properties of 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid?
7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 18459845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).