6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid

C25H19Cl2N5O3 — CID 155090940

About 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid

6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid (PubChem CID 155090940) has the molecular formula C25H19Cl2N5O3 and a molecular weight of 508.37 g/mol. Its IUPAC name is 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid
• PubChem CID: 155090940
• Molecular Formula: C25H19Cl2N5O3
• Molecular Weight: 508.37 g/mol
• Exact Mass: 507.09
• IUPAC Name: 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid
• SMILES: O=C(O)c1cnc2cc(N3CC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C3)ccc2n1
• InChI: InChI=1S/C25H19Cl2N5O3/c26-17-8-28-9-18(27)22(17)23-16(24(35-31-23)14-2-3-14)5-1-13-11-32(12-13)15-4-6-19-20(7-15)29-10-21(30-19)25(33)34/h1,4-10,13-14H,2-3,11-12H2,(H,33,34)
• InChIKey: RDJOHPLHRFAZGH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 105.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid?

The IUPAC name of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid (CID 155090940) is 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid?

The canonical SMILES for 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid is O=C(O)c1cnc2cc(N3CC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)C3)ccc2n1.

What is the InChIKey of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid?

The InChIKey is RDJOHPLHRFAZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O3/c26-17-8-28-9-18(27)22(17)23-16(24(35-31-23)14-2-3-14)5-1-13-11-32(12-13)15-4-6-19-20(7-15)29-10-21(30-19)25(33)34/h1,4-10,13-14H,2-3,11-12H2,(H,33,34).

What are the key properties of 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid?

6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid has a molecular weight of 508.37 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 155090940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).