10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C22H20FN3O3S — CID 73029010

IUPAC10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1cc(OC)cc(C2c3[nH]c4cc(F)ccc4c3CC3C(=O)N(C)C(=S)N32)c1
InChIInChI=1S/C22H20FN3O3S/c1-25-21(27)18-10-16-15-5-4-12(23)8-17(15)24-19(16)20(26(18)22(25)30)11-6-13(28-2)9-14(7-11)29-3/h4-9,18,20,24H,10H2,1-3H3
InChIKeyGVLALYJOYHXRLN-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.40
Rot. Bonds3

About 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 73029010) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID73029010
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOc1cc(OC)cc(C2c3[nH]c4cc(F)ccc4c3CC3C(=O)N(C)C(=S)N32)c1
InChIInChI=1S/C22H20FN3O3S/c1-25-21(27)18-10-16-15-5-4-12(23)8-17(15)24-19(16)20(26(18)22(25)30)11-6-13(28-2)9-14(7-11)29-3/h4-9,18,20,24H,10H2,1-3H3
InChIKeyGVLALYJOYHXRLN-UHFFFAOYSA-N
XLogP3.40
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277
(10S,15R)-10-(4-hydroxy-3-methoxyphenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 30105756
6,9-dimethyl-7-sulfanylidene-6,8,11-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2(10),12,14,16,18-hexaen-5-one
CID 78098210
(10R,15S)-4-fluoro-10-(3-hydroxyphenyl)-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25174162
13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25222182
4-bromo-13-cyclopropyl-10-(3-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 11213830
4-bromo-13-cyclohexyl-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 11455253
(10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 41301717
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
6-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5200063
4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 59767050

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 73029010) is 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is COc1cc(OC)cc(C2c3[nH]c4cc(F)ccc4c3CC3C(=O)N(C)C(=S)N32)c1.
What is the InChIKey of 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is GVLALYJOYHXRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-25-21(27)18-10-16-15-5-4-12(23)8-17(15)24-19(16)20(26(18)22(25)30)11-6-13(28-2)9-14(7-11)29-3/h4-9,18,20,24H,10H2,1-3H3.
What are the key properties of 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 425.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-dimethoxyphenyl)-5-fluoro-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 73029010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).