[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

C20H23ClFN3O5 — CID 67845340

IUPAC[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
SMILESCc1c(F)c(N2C[C@@H]3NCCO[C@@H]3C2)cc2c1c(=O)c(OC(=O)O)cn2C1CC1.Cl
InChIInChI=1S/C20H22FN3O5.ClH/c1-10-17-13(24(11-2-3-11)9-16(19(17)25)29-20(26)27)6-14(18(10)21)23-7-12-15(8-23)28-5-4-22-12;/h6,9,11-12,15,22H,2-5,7-8H2,1H3,(H,26,27);1H/t12-,15+;/m0./s1
InChIKeyNPMFJZZCSKXOCA-SBKWZQTDSA-N
MW439.87 g/mol
LogP2.44
Rot. Bonds3

About [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

[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 (PubChem CID 67845340) has the molecular formula C20H23ClFN3O5 and a molecular weight of 439.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67845340
Molecular FormulaC20H23ClFN3O5
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name[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
SMILESCc1c(F)c(N2C[C@@H]3NCCO[C@@H]3C2)cc2c1c(=O)c(OC(=O)O)cn2C1CC1.Cl
InChIInChI=1S/C20H22FN3O5.ClH/c1-10-17-13(24(11-2-3-11)9-16(19(17)25)29-20(26)27)6-14(18(10)21)23-7-12-15(8-23)28-5-4-22-12;/h6,9,11-12,15,22H,2-5,7-8H2,1H3,(H,26,27);1H/t12-,15+;/m0./s1
InChIKeyNPMFJZZCSKXOCA-SBKWZQTDSA-N
XLogP2.44
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 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-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
[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
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
[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67758773
[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
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
1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride
CID 139032857
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
1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 15382909
[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
6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid
CID 169441061
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(F)c(N2C[C@@H]3NCCO[C@@H]3C2)cc2c1c(=O)c(OC(=O)O)cn2C1CC1.Cl.
What is the InChIKey of [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?
The InChIKey is NPMFJZZCSKXOCA-SBKWZQTDSA-N. The full InChI is InChI=1S/C20H22FN3O5.ClH/c1-10-17-13(24(11-2-3-11)9-16(19(17)25)29-20(26)27)6-14(18(10)21)23-7-12-15(8-23)28-5-4-22-12;/h6,9,11-12,15,22H,2-5,7-8H2,1H3,(H,26,27);1H/t12-,15+;/m0./s1.
What are the key properties of [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?
[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 has a molecular weight of 439.87 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67845340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).