(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C22H23FN4O6S — CID 54742243

About (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54742243) has the molecular formula C22H23FN4O6S and a molecular weight of 490.51 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 54742243
• Molecular Formula: C22H23FN4O6S
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.13
• IUPAC Name: (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• SMILES: CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(C)(=O)=O)O3
• InChI: InChI=1S/C22H23FN4O6S/c1-24-21(29)16-19(28)17-18-20(13(9-25-17)8-12-4-6-14(23)7-5-12)33-15(11-27(18)22(16)30)10-26(2)34(3,31)32/h4-7,9,15,28H,8,10-11H2,1-3H3,(H,24,29)/t15-/m1/s1
• InChIKey: MWZFPOKCVRAJIQ-OAHLLOKOSA-N
• XLogP: 0.84
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54742243) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

What is the SMILES notation for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The canonical SMILES for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(C)(=O)=O)O3.

What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The InChIKey is MWZFPOKCVRAJIQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23FN4O6S/c1-24-21(29)16-19(28)17-18-20(13(9-25-17)8-12-4-6-14(23)7-5-12)33-15(11-27(18)22(16)30)10-26(2)34(3,31)32/h4-7,9,15,28H,8,10-11H2,1-3H3,(H,24,29)/t15-/m1/s1.

What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-3-[[methyl(methylsulfonyl)amino]methyl]-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54742243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).