N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide

C25H21F2N3O3S — CID 20956290

IUPACN-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3sc4c(c32)CCC4)cc1
InChIInChI=1S/C25H21F2N3O3S/c1-33-16-8-5-14(6-9-16)24-23-17-3-2-4-20(17)34-25(23)30(22(32)12-28-24)13-21(31)29-19-10-7-15(26)11-18(19)27/h5-11H,2-4,12-13H2,1H3,(H,29,31)
InChIKeyILBNKPFULXSOSO-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.35
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide

N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide (PubChem CID 20956290) has the molecular formula C25H21F2N3O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
PubChem CID20956290
Molecular FormulaC25H21F2N3O3S
Molecular Weight481.52 g/mol
Exact Mass481.13
IUPAC NameN-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3sc4c(c32)CCC4)cc1
InChIInChI=1S/C25H21F2N3O3S/c1-33-16-8-5-14(6-9-16)24-23-17-3-2-4-20(17)34-25(23)30(22(32)12-28-24)13-21(31)29-19-10-7-15(26)11-18(19)27/h5-11H,2-4,12-13H2,1H3,(H,29,31)
InChIKeyILBNKPFULXSOSO-UHFFFAOYSA-N
XLogP4.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide (CID 20956290) is N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide is COc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3F)c3sc4c(c32)CCC4)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
The InChIKey is ILBNKPFULXSOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3S/c1-33-16-8-5-14(6-9-16)24-23-17-3-2-4-20(17)34-25(23)30(22(32)12-28-24)13-21(31)29-19-10-7-15(26)11-18(19)27/h5-11H,2-4,12-13H2,1H3,(H,29,31).
What are the key properties of N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide?
N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide has a molecular weight of 481.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide is sourced from PubChem (CID 20956290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).