14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide

C23H21FN4O4S — CID 57330990

IUPAC14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1ccnc1CN3S(C)(=O)=O
InChIInChI=1S/C23H21FN4O4S/c1-13-16-10-17-19(11-18(16)28(33(3,30)31)12-20-26-8-9-27(13)20)32-22(21(17)23(29)25-2)14-4-6-15(24)7-5-14/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeySAHLWKITOGRFIY-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.68
Rot. Bonds3

About 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide

14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide (PubChem CID 57330990) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide.

Molecular Properties

Compound Name14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
PubChem CID57330990
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1ccnc1CN3S(C)(=O)=O
InChIInChI=1S/C23H21FN4O4S/c1-13-16-10-17-19(11-18(16)28(33(3,30)31)12-20-26-8-9-27(13)20)32-22(21(17)23(29)25-2)14-4-6-15(24)7-5-14/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeySAHLWKITOGRFIY-UHFFFAOYSA-N
XLogP3.68
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-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 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
The IUPAC name of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide (CID 57330990) is 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide.
What is the SMILES notation for 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
The canonical SMILES for 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1ccnc1CN3S(C)(=O)=O.
What is the InChIKey of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
The InChIKey is SAHLWKITOGRFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-13-16-10-17-19(11-18(16)28(33(3,30)31)12-20-26-8-9-27(13)20)32-22(21(17)23(29)25-2)14-4-6-15(24)7-5-14/h4-11,13H,12H2,1-3H3,(H,25,29).
What are the key properties of 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide?
14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-N,2-dimethyl-9-methylsulfonyl-13-oxa-3,6,9-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),4,6,11,14,16-hexaene-15-carboxamide is sourced from PubChem (CID 57330990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).