(10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide

C46H50F2N6O8S2 — CID 158687021

About (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide

(10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide (PubChem CID 158687021) has the molecular formula C46H50F2N6O8S2 and a molecular weight of 917.07 g/mol. Its IUPAC name is (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide
• PubChem CID: 158687021
• Molecular Formula: C46H50F2N6O8S2
• Molecular Weight: 917.07 g/mol
• Exact Mass: 916.31
• IUPAC Name: (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc3c(cc12)/C(C)=C/CCCCN3S(C)(=O)=O.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc3c(cc12)C(C)CCCCCN3S(C)(=O)=O
• InChI: InChI=1S/C23H26FN3O4S.C23H24FN3O4S/c2*1-14-7-5-4-6-12-27(32(3,29)30)21-17(14)13-18-19(22(28)25-2)20(31-23(18)26-21)15-8-10-16(24)11-9-15/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,28);7-11,13H,4-6,12H2,1-3H3,(H,25,28)/b;14-7+
• InChIKey: IFWHQGMMMOTIQD-HDUMEGEHSA-N
• XLogP: 8.78
• TPSA: 185.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.07
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide?

The IUPAC name of (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide (CID 158687021) is (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide.

What is the SMILES notation for (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide?

The canonical SMILES for (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc3c(cc12)/C(C)=C/CCCCN3S(C)(=O)=O.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc3c(cc12)C(C)CCCCCN3S(C)(=O)=O.

What is the InChIKey of (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide?

The InChIKey is IFWHQGMMMOTIQD-HDUMEGEHSA-N. The full InChI is InChI=1S/C23H26FN3O4S.C23H24FN3O4S/c2*1-14-7-5-4-6-12-27(32(3,29)30)21-17(14)13-18-19(22(28)25-2)20(31-23(18)26-21)15-8-10-16(24)11-9-15/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,28);7-11,13H,4-6,12H2,1-3H3,(H,25,28)/b;14-7+.

What are the key properties of (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide?

(10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide has a molecular weight of 917.07 g/mol, XLogP of 8.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7,10-pentaene-6-carboxamide;5-(4-fluorophenyl)-N,10-dimethyl-16-methylsulfonyl-4-oxa-2,16-diazatricyclo[7.7.0.03,7]hexadeca-1(9),2,5,7-tetraene-6-carboxamide is sourced from PubChem (CID 158687021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).