(15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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

C22H20ClN7O3S — CID 118936839

IUPAC(15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N6CCOCC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H20ClN7O3S/c1-11-10-24-17-16-12-2-5-15(26-13(12)3-4-14(16)34-18(17)19(31)25-11)33-22-28-20(23)27-21(29-22)30-6-8-32-9-7-30/h2-5,11,24H,6-10H2,1H3,(H,25,31)/t11-/m1/s1
InChIKeyRQRVGVOXRWJDCU-LLVKDONJSA-N
MW497.97 g/mol
LogP3.46
Rot. Bonds3

About (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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 118936839) has the molecular formula C22H20ClN7O3S and a molecular weight of 497.97 g/mol. Its IUPAC name is (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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 CID118936839
Molecular FormulaC22H20ClN7O3S
Molecular Weight497.97 g/mol
Exact Mass497.10
IUPAC Name(15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N6CCOCC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C22H20ClN7O3S/c1-11-10-24-17-16-12-2-5-15(26-13(12)3-4-14(16)34-18(17)19(31)25-11)33-22-28-20(23)27-21(29-22)30-6-8-32-9-7-30/h2-5,11,24H,6-10H2,1H3,(H,25,31)/t11-/m1/s1
InChIKeyRQRVGVOXRWJDCU-LLVKDONJSA-N
XLogP3.46
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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 118936839) is (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)nc(N6CCOCC6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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 RQRVGVOXRWJDCU-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20ClN7O3S/c1-11-10-24-17-16-12-2-5-15(26-13(12)3-4-14(16)34-18(17)19(31)25-11)33-22-28-20(23)27-21(29-22)30-6-8-32-9-7-30/h2-5,11,24H,6-10H2,1H3,(H,25,31)/t11-/m1/s1.
What are the key properties of (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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 497.97 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)oxy]-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 118936839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).