(2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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

C20H15ClF2N2O4 — CID 24873477

About (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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-[(3-chloro-4-fluoroanilino)methyl]-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 24873477) has the molecular formula C20H15ClF2N2O4 and a molecular weight of 420.80 g/mol. Its IUPAC name is (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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-[(3-chloro-4-fluoroanilino)methyl]-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: 24873477
• Molecular Formula: C20H15ClF2N2O4
• Molecular Weight: 420.80 g/mol
• Exact Mass: 420.07
• IUPAC Name: (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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(CNc3ccc(F)c(Cl)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C20H15ClF2N2O4/c1-9-8-29-19-12(6-24-10-2-3-15(22)14(21)4-10)16(23)5-11-17(19)25(9)7-13(18(11)26)20(27)28/h2-5,7,9,24H,6,8H2,1H3,(H,27,28)/t9-/m0/s1
• InChIKey: SGBPIVKKAPHVPG-VIFPVBQESA-N
• XLogP: 4.20
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.80
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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-[(3-chloro-4-fluoroanilino)methyl]-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 24873477) is (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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-[(3-chloro-4-fluoroanilino)methyl]-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-[(3-chloro-4-fluoroanilino)methyl]-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(CNc3ccc(F)c(Cl)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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 SGBPIVKKAPHVPG-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15ClF2N2O4/c1-9-8-29-19-12(6-24-10-2-3-15(22)14(21)4-10)16(23)5-11-17(19)25(9)7-13(18(11)26)20(27)28/h2-5,7,9,24H,6,8H2,1H3,(H,27,28)/t9-/m0/s1.

What are the key properties of (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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-[(3-chloro-4-fluoroanilino)methyl]-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 420.80 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(3-chloro-4-fluoroanilino)methyl]-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 24873477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).