(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide

C25H22ClN3O5 — CID 93319247

About (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide

(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 93319247) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 93319247
• Molecular Formula: C25H22ClN3O5
• Molecular Weight: 479.92 g/mol
• Exact Mass: 479.12
• IUPAC Name: (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: C[C@@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
• InChI: InChI=1S/C25H22ClN3O5/c1-16(25(32)28-13-17-7-9-27-10-8-17)29-21-11-18(5-6-23(21)34-15-24(29)31)22(30)14-33-20-4-2-3-19(26)12-20/h2-12,16H,13-15H2,1H3,(H,28,32)/t16-/m0/s1
• InChIKey: MKZFXWQFVJTAQW-INIZCTEOSA-N
• XLogP: 3.43
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.92
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 93319247) is (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide is C[C@@H](C(=O)NCc1ccncc1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21.

What is the InChIKey of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is MKZFXWQFVJTAQW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c1-16(25(32)28-13-17-7-9-27-10-8-17)29-21-11-18(5-6-23(21)34-15-24(29)31)22(30)14-33-20-4-2-3-19(26)12-20/h2-12,16H,13-15H2,1H3,(H,28,32)/t16-/m0/s1.

What are the key properties of (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide?

(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 479.92 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 93319247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).