[7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate

C26H28FN5O5 — CID 67837168

About [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate

[7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate (PubChem CID 67837168) has the molecular formula C26H28FN5O5 and a molecular weight of 509.54 g/mol. Its IUPAC name is [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate
• PubChem CID: 67837168
• Molecular Formula: C26H28FN5O5
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.21
• IUPAC Name: [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate
• SMILES: CC1(CNC(=O)C(N)c2ccccc2)CCN(c2nc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C26H28FN5O5/c1-26(13-29-24(34)20(28)15-5-3-2-4-6-15)9-10-31(14-26)23-18(27)11-17-21(33)19(37-25(35)36)12-32(16-7-8-16)22(17)30-23/h2-6,11-12,16,20H,7-10,13-14,28H2,1H3,(H,29,34)(H,35,36)
• InChIKey: CVGFRXRMRPACAQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate?

The IUPAC name of [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate (CID 67837168) is [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate.

What is the SMILES notation for [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate?

The canonical SMILES for [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate is CC1(CNC(=O)C(N)c2ccccc2)CCN(c2nc3c(cc2F)c(=O)c(OC(=O)O)cn3C2CC2)C1.

What is the InChIKey of [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate?

The InChIKey is CVGFRXRMRPACAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-26(13-29-24(34)20(28)15-5-3-2-4-6-15)9-10-31(14-26)23-18(27)11-17-21(33)19(37-25(35)36)12-32(16-7-8-16)22(17)30-23/h2-6,11-12,16,20H,7-10,13-14,28H2,1H3,(H,29,34)(H,35,36).

What are the key properties of [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate?

[7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate has a molecular weight of 509.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[[(2-amino-2-phenylacetyl)amino]methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67837168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).