(15R)-15-methyl-5-(2-methylphenyl)-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

C22H19N3OS — CID 45272713

IUPAC(15R)-15-methyl-5-(2-methylphenyl)-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
SMILESCc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C22H19N3OS/c1-12-5-3-4-6-14(12)16-8-7-15-17(25-16)9-10-18-19(15)20-21(27-18)22(26)24-13(2)11-23-20/h3-10,13,23H,11H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyLFNXZWVZXRCIBL-CYBMUJFWSA-N
MW373.48 g/mol
LogP4.97
Rot. Bonds1

About (15R)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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 45272713) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is (15R)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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 CID45272713
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name(15R)-15-methyl-5-(2-methylphenyl)-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
SMILESCc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIInChI=1S/C22H19N3OS/c1-12-5-3-4-6-14(12)16-8-7-15-17(25-16)9-10-18-19(15)20-21(27-18)22(26)24-13(2)11-23-20/h3-10,13,23H,11H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeyLFNXZWVZXRCIBL-CYBMUJFWSA-N
XLogP4.97
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (15R)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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 45272713) is (15R)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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 Cc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1.
What is the InChIKey of (15R)-15-methyl-5-(2-methylphenyl)-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 LFNXZWVZXRCIBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-12-5-3-4-6-14(12)16-8-7-15-17(25-16)9-10-18-19(15)20-21(27-18)22(26)24-13(2)11-23-20/h3-10,13,23H,11H2,1-2H3,(H,24,26)/t13-/m1/s1.
What are the key properties of (15R)-15-methyl-5-(2-methylphenyl)-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)-15-methyl-5-(2-methylphenyl)-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 373.48 g/mol, XLogP of 4.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-methyl-5-(2-methylphenyl)-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 45272713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).