(2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

C21H24FN3O4 — CID 135369713

About (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 135369713) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• PubChem CID: 135369713
• Molecular Formula: C21H24FN3O4
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.18
• IUPAC Name: (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• SMILES: CNC1([C@@H]2CCN(c3c(F)cc4cc(C(=O)O)c(=O)n5c4c3OC[C@@H]5C)C2)CC1
• InChI: InChI=1S/C21H24FN3O4/c1-11-10-29-18-16-12(7-14(20(27)28)19(26)25(11)16)8-15(22)17(18)24-6-3-13(9-24)21(23-2)4-5-21/h7-8,11,13,23H,3-6,9-10H2,1-2H3,(H,27,28)/t11-,13+/m0/s1
• InChIKey: DXWZOANHFOVGCE-WCQYABFASA-N
• XLogP: 2.37
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 135369713) is (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is CNC1([C@@H]2CCN(c3c(F)cc4cc(C(=O)O)c(=O)n5c4c3OC[C@@H]5C)C2)CC1.

What is the InChIKey of (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The InChIKey is DXWZOANHFOVGCE-WCQYABFASA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-11-10-29-18-16-12(7-14(20(27)28)19(26)25(11)16)8-15(22)17(18)24-6-3-13(9-24)21(23-2)4-5-21/h7-8,11,13,23H,3-6,9-10H2,1-2H3,(H,27,28)/t11-,13+/m0/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

(2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135369713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).