(E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C22H24FN5OS — CID 143544987

IUPAC(E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(NC4=CC=CC(F)C=C4)c23)C1
InChIInChI=1S/C22H24FN5OS/c1-27(2)11-4-7-19(29)28-12-10-17-18(13-28)30-22-20(17)21(24-14-25-22)26-16-6-3-5-15(23)8-9-16/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)/b7-4+
InChIKeyDZNZHZWIHBQRLI-QPJJXVBHSA-N
MW425.53 g/mol
LogP3.45
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 143544987) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID143544987
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name(E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(NC4=CC=CC(F)C=C4)c23)C1
InChIInChI=1S/C22H24FN5OS/c1-27(2)11-4-7-19(29)28-12-10-17-18(13-28)30-22-20(17)21(24-14-25-22)26-16-6-3-5-15(23)8-9-16/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)/b7-4+
InChIKeyDZNZHZWIHBQRLI-QPJJXVBHSA-N
XLogP3.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 143544987) is (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(NC4=CC=CC(F)C=C4)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is DZNZHZWIHBQRLI-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-27(2)11-4-7-19(29)28-12-10-17-18(13-28)30-22-20(17)21(24-14-25-22)26-16-6-3-5-15(23)8-9-16/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)/b7-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 425.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 143544987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).