(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

C25H29F2N3O5 — CID 93290582

About (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide

(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 93290582) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
• PubChem CID: 93290582
• Molecular Formula: C25H29F2N3O5
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.21
• IUPAC Name: (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
• SMILES: CCN(CC)CCNC(=O)[C@@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21
• InChI: InChI=1S/C25H29F2N3O5/c1-4-29(5-2)11-10-28-25(33)16(3)30-20-12-17(6-8-23(20)35-15-24(30)32)21(31)14-34-22-9-7-18(26)13-19(22)27/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,28,33)/t16-/m1/s1
• InChIKey: JCWLWOOUUBWVJD-MRXNPFEDSA-N
• XLogP: 2.80
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The IUPAC name of (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 93290582) is (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

What is the SMILES notation for (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The canonical SMILES for (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is CCN(CC)CCNC(=O)[C@@H](C)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3F)cc21.

What is the InChIKey of (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

The InChIKey is JCWLWOOUUBWVJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-4-29(5-2)11-10-28-25(33)16(3)30-20-12-17(6-8-23(20)35-15-24(30)32)21(31)14-34-22-9-7-18(26)13-19(22)27/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,28,33)/t16-/m1/s1.

What are the key properties of (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?

(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 489.52 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 93290582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).