N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C23H25FN4O3S — CID 42905423

About N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 42905423) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 42905423
• Molecular Formula: C23H25FN4O3S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C23H25FN4O3S/c1-14-19-22(26-18-3-2-8-28(18)23(19)30)32-20(14)21(29)25-13-17(27-9-11-31-12-10-27)15-4-6-16(24)7-5-15/h4-7,17H,2-3,8-13H2,1H3,(H,25,29)
• InChIKey: STPSCIUXOIEKEX-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 42905423) is N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is STPSCIUXOIEKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-14-19-22(26-18-3-2-8-28(18)23(19)30)32-20(14)21(29)25-13-17(27-9-11-31-12-10-27)15-4-6-16(24)7-5-15/h4-7,17H,2-3,8-13H2,1H3,(H,25,29).

What are the key properties of N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 42905423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).