16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C17H21FN4O3S — CID 166055880

IUPAC16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESCc1nc2c(cc1F)c1c(c(=O)n2C)S(=O)(=O)CC2CN(C)C(C)CN12
InChIInChI=1S/C17H21FN4O3S/c1-9-6-22-11(7-20(9)3)8-26(24,25)15-14(22)12-5-13(18)10(2)19-16(12)21(4)17(15)23/h5,9,11H,6-8H2,1-4H3
InChIKeyPXDCIMISZXONJH-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.68
Rot. Bonds

About 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166055880) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166055880
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESCc1nc2c(cc1F)c1c(c(=O)n2C)S(=O)(=O)CC2CN(C)C(C)CN12
InChIInChI=1S/C17H21FN4O3S/c1-9-6-22-11(7-20(9)3)8-26(24,25)15-14(22)12-5-13(18)10(2)19-16(12)21(4)17(15)23/h5,9,11H,6-8H2,1-4H3
InChIKeyPXDCIMISZXONJH-UHFFFAOYSA-N
XLogP0.68
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one 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 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166055880) is 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is Cc1nc2c(cc1F)c1c(c(=O)n2C)S(=O)(=O)CC2CN(C)C(C)CN12.
What is the InChIKey of 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is PXDCIMISZXONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-9-6-22-11(7-20(9)3)8-26(24,25)15-14(22)12-5-13(18)10(2)19-16(12)21(4)17(15)23/h5,9,11H,6-8H2,1-4H3.
What are the key properties of 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 380.45 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-4,5,12,15-tetramethyl-9,9-dioxo-9λ6-thia-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166055880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).