2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C19H17F2N3O4 — CID 167249480

About 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 167249480) has the molecular formula C19H17F2N3O4 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• PubChem CID: 167249480
• Molecular Formula: C19H17F2N3O4
• Molecular Weight: 389.36 g/mol
• Exact Mass: 389.12
• IUPAC Name: 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• SMILES: NC(=O)C[C@H]1COc2cc(F)ccc2N1Cc1cc2c(cc1F)OCC(=O)N2
• InChI: InChI=1S/C19H17F2N3O4/c20-11-1-2-15-17(4-11)27-8-12(5-18(22)25)24(15)7-10-3-14-16(6-13(10)21)28-9-19(26)23-14/h1-4,6,12H,5,7-9H2,(H2,22,25)(H,23,26)/t12-/m0/s1
• InChIKey: QEKIIWJWNRCLHE-LBPRGKRZSA-N
• XLogP: 1.94
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.36
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?

The IUPAC name of 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 167249480) is 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

What is the SMILES notation for 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?

The canonical SMILES for 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is NC(=O)C[C@H]1COc2cc(F)ccc2N1Cc1cc2c(cc1F)OCC(=O)N2.

What is the InChIKey of 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?

The InChIKey is QEKIIWJWNRCLHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F2N3O4/c20-11-1-2-15-17(4-11)27-8-12(5-18(22)25)24(15)7-10-3-14-16(6-13(10)21)28-9-19(26)23-14/h1-4,6,12H,5,7-9H2,(H2,22,25)(H,23,26)/t12-/m0/s1.

What are the key properties of 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?

2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 389.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 167249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).