(2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C18H13ClFN3O4 — CID 146385793

About (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 146385793) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 146385793
• Molecular Formula: C18H13ClFN3O4
• Molecular Weight: 389.77 g/mol
• Exact Mass: 389.06
• IUPAC Name: (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(-c3cnc(N)c(Cl)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C18H13ClFN3O4/c1-7-6-27-16-13(8-2-11(19)17(21)22-4-8)12(20)3-9-14(16)23(7)5-10(15(9)24)18(25)26/h2-5,7H,6H2,1H3,(H2,21,22)(H,25,26)/t7-/m0/s1
• InChIKey: MTPZJIRWNPPPBA-ZETCQYMHSA-N
• XLogP: 3.09
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.77
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 146385793) is (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(-c3cnc(N)c(Cl)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is MTPZJIRWNPPPBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c1-7-6-27-16-13(8-2-11(19)17(21)22-4-8)12(20)3-9-14(16)23(7)5-10(15(9)24)18(25)26/h2-5,7H,6H2,1H3,(H2,21,22)(H,25,26)/t7-/m0/s1.

What are the key properties of (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 389.77 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(6-amino-5-chloro-3-pyridinyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 146385793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).