N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C20H19FI2N4O2S — CID 138568142

About N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 138568142) has the molecular formula C20H19FI2N4O2S and a molecular weight of 652.27 g/mol. Its IUPAC name is N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• PubChem CID: 138568142
• Molecular Formula: C20H19FI2N4O2S
• Molecular Weight: 652.27 g/mol
• Exact Mass: 651.93
• IUPAC Name: N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: Cc1cnn2c1-c1cc(C(=O)N(I)C(CN)Cc3cc(F)cc(I)c3)sc1OCC2
• InChI: InChI=1S/C20H19FI2N4O2S/c1-11-10-25-26-2-3-29-20-16(18(11)26)8-17(30-20)19(28)27(23)15(9-24)6-12-4-13(21)7-14(22)5-12/h4-5,7-8,10,15H,2-3,6,9,24H2,1H3
• InChIKey: NRWVMSPDFDQJHE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.27
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The IUPAC name of N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 138568142) is N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

What is the SMILES notation for N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The canonical SMILES for N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is Cc1cnn2c1-c1cc(C(=O)N(I)C(CN)Cc3cc(F)cc(I)c3)sc1OCC2.

What is the InChIKey of N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The InChIKey is NRWVMSPDFDQJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FI2N4O2S/c1-11-10-25-26-2-3-29-20-16(18(11)26)8-17(30-20)19(28)27(23)15(9-24)6-12-4-13(21)7-14(22)5-12/h4-5,7-8,10,15H,2-3,6,9,24H2,1H3.

What are the key properties of N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 652.27 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(3-fluoro-5-iodophenyl)propan-2-yl]-N-iodo-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 138568142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).