[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C21H21FN4O5 — CID 70109366

About [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70109366) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 70109366
• Molecular Formula: C21H21FN4O5
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.15
• IUPAC Name: [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: N#Cc1c(N2CC3CCOC3(CN)C2)c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C21H21FN4O5/c22-15-5-13-17(26(12-1-2-12)8-16(19(13)27)31-20(28)29)14(6-23)18(15)25-7-11-3-4-30-21(11,9-24)10-25/h5,8,11-12H,1-4,7,9-10,24H2,(H,28,29)
• InChIKey: BKHATVSXNYJATL-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70109366) is [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is N#Cc1c(N2CC3CCOC3(CN)C2)c(F)cc2c(=O)c(OC(=O)O)cn(C3CC3)c12.

What is the InChIKey of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is BKHATVSXNYJATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5/c22-15-5-13-17(26(12-1-2-12)8-16(19(13)27)31-20(28)29)14(6-23)18(15)25-7-11-3-4-30-21(11,9-24)10-25/h5,8,11-12H,1-4,7,9-10,24H2,(H,28,29).

What are the key properties of [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 428.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70109366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).