(15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C22H17FN4OS — CID 171542275

IUPAC(15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=C(F)c1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
InChIInChI=1S/C22H17FN4OS/c1-11-10-24-20-19-13-6-7-17(16-5-3-4-14(26-16)12(2)23)27-15(13)8-9-18(19)29-21(20)22(28)25-11/h3-9,11,24H,2,10H2,1H3,(H,25,28)/t11-/m1/s1
InChIKeyLPCPFSVKXROAOS-LLVKDONJSA-N
MW404.47 g/mol
LogP5.00
Rot. Bonds2

About (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171542275) has the molecular formula C22H17FN4OS and a molecular weight of 404.47 g/mol. Its IUPAC name is (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171542275
Molecular FormulaC22H17FN4OS
Molecular Weight404.47 g/mol
Exact Mass404.11
IUPAC Name(15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=C(F)c1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
InChIInChI=1S/C22H17FN4OS/c1-11-10-24-20-19-13-6-7-17(16-5-3-4-14(26-16)12(2)23)27-15(13)8-9-18(19)29-21(20)22(28)25-11/h3-9,11,24H,2,10H2,1H3,(H,25,28)/t11-/m1/s1
InChIKeyLPCPFSVKXROAOS-LLVKDONJSA-N
XLogP5.00
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171542275) is (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C=C(F)c1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1.
What is the InChIKey of (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is LPCPFSVKXROAOS-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17FN4OS/c1-11-10-24-20-19-13-6-7-17(16-5-3-4-14(26-16)12(2)23)27-15(13)8-9-18(19)29-21(20)22(28)25-11/h3-9,11,24H,2,10H2,1H3,(H,25,28)/t11-/m1/s1.
What are the key properties of (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 404.47 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[6-(1-fluoroethenyl)-2-pyridinyl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171542275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).