(2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N2O5 — CID 9361657

About (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9361657) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 9361657
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.15
• IUPAC Name: (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)Oc2ccccc21
• InChI: InChI=1S/C21H22N2O5/c1-13(15-7-8-18-19(11-15)27-10-9-26-18)22-21(25)20-12-23(14(2)24)16-5-3-4-6-17(16)28-20/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,22,25)/t13-,20+/m0/s1
• InChIKey: GAGYNNQNBSSFTF-RNODOKPDSA-N
• XLogP: 2.45
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9361657) is (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@H](C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)Oc2ccccc21.

What is the InChIKey of (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is GAGYNNQNBSSFTF-RNODOKPDSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(15-7-8-18-19(11-15)27-10-9-26-18)22-21(25)20-12-23(14(2)24)16-5-3-4-6-17(16)28-20/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,22,25)/t13-,20+/m0/s1.

What are the key properties of (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-acetyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9361657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).