(15R)-5-(2-methoxyphenyl)-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

C22H19N3O2S — CID 45268471

IUPAC(15R)-5-(2-methoxyphenyl)-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
SMILESCOc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C22H19N3O2S/c1-12-11-23-20-19-14-7-8-15(13-5-3-4-6-17(13)27-2)25-16(14)9-10-18(19)28-21(20)22(26)24-12/h3-10,12,23H,11H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyQZLQDTLFMZLLHY-GFCCVEGCSA-N
MW389.48 g/mol
LogP4.67
Rot. Bonds2

About (15R)-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 45268471) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (15R)-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 CID45268471
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(15R)-5-(2-methoxyphenyl)-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
SMILESCOc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C22H19N3O2S/c1-12-11-23-20-19-14-7-8-15(13-5-3-4-6-17(13)27-2)25-16(14)9-10-18(19)28-21(20)22(26)24-12/h3-10,12,23H,11H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyQZLQDTLFMZLLHY-GFCCVEGCSA-N
XLogP4.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15R)-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 45268471) is (15R)-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1.
What is the InChIKey of (15R)-5-(2-methoxyphenyl)-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 QZLQDTLFMZLLHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-12-11-23-20-19-14-7-8-15(13-5-3-4-6-17(13)27-2)25-16(14)9-10-18(19)28-21(20)22(26)24-12/h3-10,12,23H,11H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of (15R)-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 389.48 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-(2-methoxyphenyl)-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 45268471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).