7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C20H19FN4O4 — CID 22958372

IUPAC7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1c([C@]23CNC[C@@H]2NCCO3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)8-13(18(11)26)19(27)28)12(6-22)16(14)20-9-23-7-15(20)24-3-4-29-20/h5,8,10,15,23-24H,1-4,7,9H2,(H,27,28)/t15-,20-/m0/s1
InChIKeyCQECMCAOHLIBHA-YWZLYKJASA-N
MW398.39 g/mol
LogP0.83
Rot. Bonds3

About 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22958372) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID22958372
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#Cc1c([C@]23CNC[C@@H]2NCCO3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)8-13(18(11)26)19(27)28)12(6-22)16(14)20-9-23-7-15(20)24-3-4-29-20/h5,8,10,15,23-24H,1-4,7,9H2,(H,27,28)/t15-,20-/m0/s1
InChIKeyCQECMCAOHLIBHA-YWZLYKJASA-N
XLogP0.83
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

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-[(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
1-cyclopropyl-8-ethynyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 19786469
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11257968
8-cyano-1-cyclopropyl-6-fluoro-7-[(3R)-3-methyl-5-methylidenepiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143167277
8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67565236
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-(1-aminocyclopropyl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 139671294
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
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-[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70146295
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 22958372) is 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N#Cc1c([C@]23CNC[C@@H]2NCCO3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CQECMCAOHLIBHA-YWZLYKJASA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)8-13(18(11)26)19(27)28)12(6-22)16(14)20-9-23-7-15(20)24-3-4-29-20/h5,8,10,15,23-24H,1-4,7,9H2,(H,27,28)/t15-,20-/m0/s1.
What are the key properties of 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-7a-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22958372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).