(15R)-5-(3-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 45269326

IUPAC(15R)-5-(3-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
SMILESCOc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1
InChIInChI=1S/C22H19N3O2S/c1-12-11-23-20-19-15-6-7-16(13-4-3-5-14(10-13)27-2)25-17(15)8-9-18(19)28-21(20)22(26)24-12/h3-10,12,23H,11H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyIKAZZNSWVQMULP-GFCCVEGCSA-N
MW389.48 g/mol
LogP4.67
Rot. Bonds2

About (15R)-5-(3-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-(3-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 45269326) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (15R)-5-(3-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-(3-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 CID45269326
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(15R)-5-(3-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
SMILESCOc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1
InChIInChI=1S/C22H19N3O2S/c1-12-11-23-20-19-15-6-7-16(13-4-3-5-14(10-13)27-2)25-17(15)8-9-18(19)28-21(20)22(26)24-12/h3-10,12,23H,11H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyIKAZZNSWVQMULP-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-(3-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-(3-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-(3-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 45269326) is (15R)-5-(3-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-(3-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-(3-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 COc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1.
What is the InChIKey of (15R)-5-(3-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 IKAZZNSWVQMULP-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-12-11-23-20-19-15-6-7-16(13-4-3-5-14(10-13)27-2)25-17(15)8-9-18(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-(3-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-(3-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-(3-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 45269326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).