4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one

C24H20ClN7O4S — CID 170969893

About 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one

4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one (PubChem CID 170969893) has the molecular formula C24H20ClN7O4S and a molecular weight of 537.99 g/mol. Its IUPAC name is 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one
• PubChem CID: 170969893
• Molecular Formula: C24H20ClN7O4S
• Molecular Weight: 537.99 g/mol
• Exact Mass: 537.10
• IUPAC Name: 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one
• SMILES: O=C1NC2(CC2)CNc2c1sc1ccc3nc(Oc4nc(Cl)ncc4CN4CCOCC4=O)cnc3c21
• InChI: InChI=1S/C24H20ClN7O4S/c25-23-27-7-12(9-32-5-6-35-10-16(32)33)22(30-23)36-15-8-26-18-13(29-15)1-2-14-17(18)19-20(37-14)21(34)31-24(3-4-24)11-28-19/h1-2,7-8,28H,3-6,9-11H2,(H,31,34)
• InChIKey: ZPLVUUQFFJRXFN-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 131.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one?

The IUPAC name of 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one (CID 170969893) is 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one.

What is the SMILES notation for 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one?

The canonical SMILES for 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one is O=C1NC2(CC2)CNc2c1sc1ccc3nc(Oc4nc(Cl)ncc4CN4CCOCC4=O)cnc3c21.

What is the InChIKey of 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one?

The InChIKey is ZPLVUUQFFJRXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O4S/c25-23-27-7-12(9-32-5-6-35-10-16(32)33)22(30-23)36-15-8-26-18-13(29-15)1-2-14-17(18)19-20(37-14)21(34)31-24(3-4-24)11-28-19/h1-2,7-8,28H,3-6,9-11H2,(H,31,34).

What are the key properties of 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one?

4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one has a molecular weight of 537.99 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-4-(13-oxospiro[11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaene-15,1'-cyclopropane]-5-yl)oxypyrimidin-5-yl]methyl]morpholin-3-one is sourced from PubChem (CID 170969893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).