(2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C27H32FIN4O6S — CID 69067818

About (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

(2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 69067818) has the molecular formula C27H32FIN4O6S and a molecular weight of 686.54 g/mol. Its IUPAC name is (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• PubChem CID: 69067818
• Molecular Formula: C27H32FIN4O6S
• Molecular Weight: 686.54 g/mol
• Exact Mass: 686.11
• IUPAC Name: (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• SMILES: CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)c2C1
• InChI: InChI=1S/C27H32FIN4O6S/c1-26(2,3)39-25(38)32-8-9-33(18(12-32)24(36)37)23(35)19-15-11-27(4,5)13-30-21(34)20(15)40-22(19)31-17-7-6-14(29)10-16(17)28/h6-7,10,18,31H,8-9,11-13H2,1-5H3,(H,30,34)(H,36,37)/t18-/m1/s1
• InChIKey: NCQUIMSGOWEYJP-GOSISDBHSA-N
• XLogP: 4.69
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The IUPAC name of (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 69067818) is (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)c2C1.

What is the InChIKey of (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The InChIKey is NCQUIMSGOWEYJP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32FIN4O6S/c1-26(2,3)39-25(38)32-8-9-33(18(12-32)24(36)37)23(35)19-15-11-27(4,5)13-30-21(34)20(15)40-22(19)31-17-7-6-14(29)10-16(17)28/h6-7,10,18,31H,8-9,11-13H2,1-5H3,(H,30,34)(H,36,37)/t18-/m1/s1.

What are the key properties of (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

(2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 686.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 69067818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).