[8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate

C20H25FN4O5 — CID 70352527

About [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate

[8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate (PubChem CID 70352527) has the molecular formula C20H25FN4O5 and a molecular weight of 420.44 g/mol. Its IUPAC name is [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
• PubChem CID: 70352527
• Molecular Formula: C20H25FN4O5
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.18
• IUPAC Name: [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate
• SMILES: CCNCC1CCN(c2c(F)c(N)c3c(=O)c(OC(=O)O)cn4c3c2OCC4C)C1
• InChI: InChI=1S/C20H25FN4O5/c1-3-23-6-11-4-5-24(7-11)17-14(21)15(22)13-16-19(17)29-9-10(2)25(16)8-12(18(13)26)30-20(27)28/h8,10-11,23H,3-7,9,22H2,1-2H3,(H,27,28)
• InChIKey: ZTOYZKVVYHRTNK-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?

The IUPAC name of [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate (CID 70352527) is [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate.

What is the SMILES notation for [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?

The canonical SMILES for [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate is CCNCC1CCN(c2c(F)c(N)c3c(=O)c(OC(=O)O)cn4c3c2OCC4C)C1.

What is the InChIKey of [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?

The InChIKey is ZTOYZKVVYHRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5/c1-3-23-6-11-4-5-24(7-11)17-14(21)15(22)13-16-19(17)29-9-10(2)25(16)8-12(18(13)26)30-20(27)28/h8,10-11,23H,3-7,9,22H2,1-2H3,(H,27,28).

What are the key properties of [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate?

[8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate has a molecular weight of 420.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-amino-6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl] hydrogen carbonate is sourced from PubChem (CID 70352527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).