[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

C22H23F2N3O4 — CID 22364250

IUPAC[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESC=Cc1c(F)c(N2CC3CN(C)CC3C2)c(F)c2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C22H23F2N3O4/c1-3-14-16-19(27(13-4-5-13)10-15(21(16)28)31-22(29)30)18(24)20(17(14)23)26-8-11-6-25(2)7-12(11)9-26/h3,10-13H,1,4-9H2,2H3,(H,29,30)
InChIKeyOVEPRHXZKRUQBQ-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.31
Rot. Bonds4

About [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 22364250) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID22364250
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESC=Cc1c(F)c(N2CC3CN(C)CC3C2)c(F)c2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C22H23F2N3O4/c1-3-14-16-19(27(13-4-5-13)10-15(21(16)28)31-22(29)30)18(24)20(17(14)23)26-8-11-6-25(2)7-12(11)9-26/h3,10-13H,1,4-9H2,2H3,(H,29,30)
InChIKeyOVEPRHXZKRUQBQ-UHFFFAOYSA-N
XLogP3.31
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845280
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67845279
[1-cyclopropyl-5,6,8-trifluoro-4-oxo-7-[4-(3-oxobutyl)piperazin-1-yl]quinolin-3-yl] hydrogen carbonate
CID 70418123
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845363
(5-chloro-1-cyclopropyl-7,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847636
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
[1-cyclopropyl-7,8-difluoro-4-oxo-5-(trifluoromethyl)quinolin-3-yl] hydrogen carbonate
CID 67690625
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
CID 70418833
[5-amino-1-cyclopropyl-8-fluoro-7-[4-(methylamino)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67847614
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 22364250) is [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is C=Cc1c(F)c(N2CC3CN(C)CC3C2)c(F)c2c1c(=O)c(OC(=O)O)cn2C1CC1.
What is the InChIKey of [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is OVEPRHXZKRUQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-3-14-16-19(27(13-4-5-13)10-15(21(16)28)31-22(29)30)18(24)20(17(14)23)26-8-11-6-25(2)7-12(11)9-26/h3,10-13H,1,4-9H2,2H3,(H,29,30).
What are the key properties of [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 431.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-5-ethenyl-6,8-difluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 22364250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).