[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite

C21H24BrFN4O4S — CID 178158211

About [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite

[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite (PubChem CID 178158211) has the molecular formula C21H24BrFN4O4S and a molecular weight of 527.42 g/mol. Its IUPAC name is [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite.

Molecular Properties

• Compound Name: [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite
• PubChem CID: 178158211
• Molecular Formula: C21H24BrFN4O4S
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.07
• IUPAC Name: [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite
• SMILES: O=C(N[C@@H](CC1CCCC1)C(=O)NOF)c1ccc(CN2CCOc3ncc(Br)cc32)s1
• InChI: InChI=1S/C21H24BrFN4O4S/c22-14-10-17-21(24-11-14)30-8-7-27(17)12-15-5-6-18(32-15)20(29)25-16(19(28)26-31-23)9-13-3-1-2-4-13/h5-6,10-11,13,16H,1-4,7-9,12H2,(H,25,29)(H,26,28)/t16-/m0/s1
• InChIKey: MVRGDXDAYKERJH-INIZCTEOSA-N
• XLogP: 3.92
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite?

The IUPAC name of [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite (CID 178158211) is [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite.

What is the SMILES notation for [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite?

The canonical SMILES for [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite is O=C(N[C@@H](CC1CCCC1)C(=O)NOF)c1ccc(CN2CCOc3ncc(Br)cc32)s1.

What is the InChIKey of [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite?

The InChIKey is MVRGDXDAYKERJH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24BrFN4O4S/c22-14-10-17-21(24-11-14)30-8-7-27(17)12-15-5-6-18(32-15)20(29)25-16(19(28)26-31-23)9-13-3-1-2-4-13/h5-6,10-11,13,16H,1-4,7-9,12H2,(H,25,29)(H,26,28)/t16-/m0/s1.

What are the key properties of [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite?

[[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite has a molecular weight of 527.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-2-[[5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino] hypofluorite is sourced from PubChem (CID 178158211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).