5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide

C23H25FN2O4S — CID 57330298

IUPAC5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCCN3S(C)(=O)=O
InChIInChI=1S/C23H25FN2O4S/c1-25-23(27)21-18-13-16-7-5-3-4-6-12-26(31(2,28)29)19(16)14-20(18)30-22(21)15-8-10-17(24)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3,(H,25,27)
InChIKeyIMYUHINYNGDKOC-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.48
Rot. Bonds3

About 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide

5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide (PubChem CID 57330298) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide
PubChem CID57330298
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCCN3S(C)(=O)=O
InChIInChI=1S/C23H25FN2O4S/c1-25-23(27)21-18-13-16-7-5-3-4-6-12-26(31(2,28)29)19(16)14-20(18)30-22(21)15-8-10-17(24)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3,(H,25,27)
InChIKeyIMYUHINYNGDKOC-UHFFFAOYSA-N
XLogP4.48
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide (CID 57330298) is 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCCN3S(C)(=O)=O.
What is the InChIKey of 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide?
The InChIKey is IMYUHINYNGDKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-25-23(27)21-18-13-16-7-5-3-4-6-12-26(31(2,28)29)19(16)14-20(18)30-22(21)15-8-10-17(24)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3,(H,25,27).
What are the key properties of 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide?
5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-methyl-16-methylsulfonyl-4-oxa-16-azatricyclo[7.7.0.03,7]hexadeca-1,3(7),5,8-tetraene-6-carboxamide is sourced from PubChem (CID 57330298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).