(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H30F4N4O7S — CID 118181011

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181011) has the molecular formula C26H30F4N4O7S and a molecular weight of 618.61 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181011
• Molecular Formula: C26H30F4N4O7S
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.18
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CN(C)C(=O)C(=O)NC(C)(C)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C26H30F4N4O7S/c1-24(2,32-21(35)22(36)33(5)6)20-14-34(42(38,39)17-10-7-15(27)8-11-17)18-13-16(9-12-19(18)40-20)31-23(37)41-25(3,4)26(28,29)30/h7-13,20H,14H2,1-6H3,(H,31,37)(H,32,35)/t20-/m1/s1
• InChIKey: MYICJLUABJFSLC-HXUWFJFHSA-N
• XLogP: 3.65
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181011) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CN(C)C(=O)C(=O)NC(C)(C)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is MYICJLUABJFSLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30F4N4O7S/c1-24(2,32-21(35)22(36)33(5)6)20-14-34(42(38,39)17-10-7-15(27)8-11-17)18-13-16(9-12-19(18)40-20)31-23(37)41-25(3,4)26(28,29)30/h7-13,20H,14H2,1-6H3,(H,31,37)(H,32,35)/t20-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 618.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[2-[[2-(dimethylamino)-2-oxoacetyl]amino]propan-2-yl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).