[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

C20H20ClFN4O5 — CID 70146295

About [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

[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 (PubChem CID 70146295) has the molecular formula C20H20ClFN4O5 and a molecular weight of 450.85 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 70146295
• Molecular Formula: C20H20ClFN4O5
• Molecular Weight: 450.85 g/mol
• Exact Mass: 450.11
• IUPAC Name: [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
• SMILES: Cl.N#Cc1c(N2C[C@H]3NCCO[C@@H]3C2)c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C20H19FN4O5.ClH/c21-13-5-11-17(25(10-1-2-10)9-16(19(11)26)30-20(27)28)12(6-22)18(13)24-7-14-15(8-24)29-4-3-23-14;/h5,9-10,14-15,23H,1-4,7-8H2,(H,27,28);1H/t14-,15-;/m1./s1
• InChIKey: UPVKQCCXTXQSIC-CTHHTMFSSA-N
• XLogP: 2.00
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.85
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cl.N#Cc1c(N2C[C@H]3NCCO[C@@H]3C2)c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c12.

What is the InChIKey of [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?

The InChIKey is UPVKQCCXTXQSIC-CTHHTMFSSA-N. The full InChI is InChI=1S/C20H19FN4O5.ClH/c21-13-5-11-17(25(10-1-2-10)9-16(19(11)26)30-20(27)28)12(6-22)18(13)24-7-14-15(8-24)29-4-3-23-14;/h5,9-10,14-15,23H,1-4,7-8H2,(H,27,28);1H/t14-,15-;/m1./s1.

What are the key properties of [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?

[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 has a molecular weight of 450.85 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 70146295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).