7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C22H23F2N3O5 — CID 67880573

IUPAC7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)CN1CCO[C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]21
InChIInChI=1S/C22H23F2N3O5/c1-11(28)7-25-4-5-32-17-10-26(9-16(17)25)20-15(23)6-13-19(18(20)24)27(12-2-3-12)8-14(21(13)29)22(30)31/h6,8,12,16-17H,2-5,7,9-10H2,1H3,(H,30,31)/t16-,17+/m0/s1
InChIKeyGXVPQOGIIMLCRK-DLBZAZTESA-N
MW447.44 g/mol
LogP1.79
Rot. Bonds5

About 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67880573) has the molecular formula C22H23F2N3O5 and a molecular weight of 447.44 g/mol. Its IUPAC name is 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID67880573
Molecular FormulaC22H23F2N3O5
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)CN1CCO[C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]21
InChIInChI=1S/C22H23F2N3O5/c1-11(28)7-25-4-5-32-17-10-26(9-16(17)25)20-15(23)6-13-19(18(20)24)27(12-2-3-12)8-14(21(13)29)22(30)31/h6,8,12,16-17H,2-5,7,9-10H2,1H3,(H,30,31)/t16-,17+/m0/s1
InChIKeyGXVPQOGIIMLCRK-DLBZAZTESA-N
XLogP1.79
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-7-[2-[(dimethylamino)methyl]morpholin-4-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14652598
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
1-cyclopropyl-6,8-difluoro-7-(3-methoxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54187244

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 67880573) is 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC(=O)CN1CCO[C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]21.
What is the InChIKey of 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GXVPQOGIIMLCRK-DLBZAZTESA-N. The full InChI is InChI=1S/C22H23F2N3O5/c1-11(28)7-25-4-5-32-17-10-26(9-16(17)25)20-15(23)6-13-19(18(20)24)27(12-2-3-12)8-14(21(13)29)22(30)31/h6,8,12,16-17H,2-5,7,9-10H2,1H3,(H,30,31)/t16-,17+/m0/s1.
What are the key properties of 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 447.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aR)-4-(2-oxopropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67880573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).