N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C24H20FIN6O2S — CID 89322358

About N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 89322358) has the molecular formula C24H20FIN6O2S and a molecular weight of 602.43 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 89322358
• Molecular Formula: C24H20FIN6O2S
• Molecular Weight: 602.43 g/mol
• Exact Mass: 602.04
• IUPAC Name: N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CN(C)Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(CI)c2)cc1
• InChI: InChI=1S/C24H20FIN6O2S/c1-31(2)11-13-3-5-15(6-4-13)29-22(33)20-19-18-21(27-12-28-23(18)35-20)32(24(34)30-19)16-7-8-17(25)14(9-16)10-26/h3-9,12H,10-11H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: SKUFDTAMLMOGNC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.43
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 89322358) is N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CN(C)Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(CI)c2)cc1.

What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is SKUFDTAMLMOGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FIN6O2S/c1-31(2)11-13-3-5-15(6-4-13)29-22(33)20-19-18-21(27-12-28-23(18)35-20)32(24(34)30-19)16-7-8-17(25)14(9-16)10-26/h3-9,12H,10-11H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 602.43 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(dimethylamino)methyl]phenyl]-7-[4-fluoro-3-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 89322358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).