6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one

C25H26ClN5O3 — CID 132773615

About 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 132773615) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one
• PubChem CID: 132773615
• Molecular Formula: C25H26ClN5O3
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.17
• IUPAC Name: 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one
• SMILES: CC(C)c1nccn1-c1cccc(C2CCCN2C(=O)CN2C(=O)COc3ccc(Cl)cc32)n1
• InChI: InChI=1S/C25H26ClN5O3/c1-16(2)25-27-10-12-30(25)22-7-3-5-18(28-22)19-6-4-11-29(19)23(32)14-31-20-13-17(26)8-9-21(20)34-15-24(31)33/h3,5,7-10,12-13,16,19H,4,6,11,14-15H2,1-2H3
• InChIKey: UDJRSLREJVCYHV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one?

The IUPAC name of 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one (CID 132773615) is 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one?

The canonical SMILES for 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one is CC(C)c1nccn1-c1cccc(C2CCCN2C(=O)CN2C(=O)COc3ccc(Cl)cc32)n1.

What is the InChIKey of 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one?

The InChIKey is UDJRSLREJVCYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-16(2)25-27-10-12-30(25)22-7-3-5-18(28-22)19-6-4-11-29(19)23(32)14-31-20-13-17(26)8-9-21(20)34-15-24(31)33/h3,5,7-10,12-13,16,19H,4,6,11,14-15H2,1-2H3.

What are the key properties of 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one?

6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 479.97 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[2-oxo-2-[2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 132773615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).