1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one

C24H21FN4OS — CID 58256762

IUPAC1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1F)CCC2
InChIInChI=1S/C24H21FN4OS/c1-14-10-11-16(13-26-14)22-17-6-5-8-19-24(31-21(27-19)12-15(2)30)23(17)29(28-22)20-9-4-3-7-18(20)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3
InChIKeyORTBSSFVSLZQBX-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.13
Rot. Bonds4

About 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one

1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (PubChem CID 58256762) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
PubChem CID58256762
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1F)CCC2
InChIInChI=1S/C24H21FN4OS/c1-14-10-11-16(13-26-14)22-17-6-5-8-19-24(31-21(27-19)12-15(2)30)23(17)29(28-22)20-9-4-3-7-18(20)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3
InChIKeyORTBSSFVSLZQBX-UHFFFAOYSA-N
XLogP5.13
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The IUPAC name of 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (CID 58256762) is 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The canonical SMILES for 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is CC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1ccccc1F)CCC2.
What is the InChIKey of 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The InChIKey is ORTBSSFVSLZQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS/c1-14-10-11-16(13-26-14)22-17-6-5-8-19-24(31-21(27-19)12-15(2)30)23(17)29(28-22)20-9-4-3-7-18(20)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3.
What are the key properties of 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one has a molecular weight of 432.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is sourced from PubChem (CID 58256762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).