13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H21FN4O2S — CID 143160532

IUPAC13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C/C(OC)=C(F)\C=C(/C)n1cnc2c(sc3nc(C)cc(N(C)C)c32)c1=O
InChIInChI=1S/C20H21FN4O2S/c1-7-15(27-6)13(21)9-12(3)25-10-22-17-16-14(24(4)5)8-11(2)23-19(16)28-18(17)20(25)26/h7-10H,1H2,2-6H3/b12-9+,15-13-
InChIKeyIQIVMKYTPQSYRD-JFPQFWRGSA-N
MW400.48 g/mol
LogP4.25
Rot. Bonds5

About 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160532) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160532
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C/C(OC)=C(F)\C=C(/C)n1cnc2c(sc3nc(C)cc(N(C)C)c32)c1=O
InChIInChI=1S/C20H21FN4O2S/c1-7-15(27-6)13(21)9-12(3)25-10-22-17-16-14(24(4)5)8-11(2)23-19(16)28-18(17)20(25)26/h7-10H,1H2,2-6H3/b12-9+,15-13-
InChIKeyIQIVMKYTPQSYRD-JFPQFWRGSA-N
XLogP4.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160532) is 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C/C(OC)=C(F)\C=C(/C)n1cnc2c(sc3nc(C)cc(N(C)C)c32)c1=O.
What is the InChIKey of 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is IQIVMKYTPQSYRD-JFPQFWRGSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-7-15(27-6)13(21)9-12(3)25-10-22-17-16-14(24(4)5)8-11(2)23-19(16)28-18(17)20(25)26/h7-10H,1H2,2-6H3/b12-9+,15-13-.
What are the key properties of 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 400.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143160532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).