14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C22H20ClN3O3S — CID 4890805

About 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 4890805) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

• Compound Name: 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
• PubChem CID: 4890805
• Molecular Formula: C22H20ClN3O3S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.09
• IUPAC Name: 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
• SMILES: COc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C22H20ClN3O3S/c1-11-15-10-29-22(2,3)9-14(15)16-17-18(30-19(16)24-11)20(27)26(21(25-17)28-4)13-7-5-6-12(23)8-13/h5-8H,9-10H2,1-4H3
• InChIKey: BDOPMSADABJTHY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

The IUPAC name of 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 4890805) is 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

What is the SMILES notation for 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

The canonical SMILES for 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is COc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1.

What is the InChIKey of 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

The InChIKey is BDOPMSADABJTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-11-15-10-29-22(2,3)9-14(15)16-17-18(30-19(16)24-11)20(27)26(21(25-17)28-4)13-7-5-6-12(23)8-13/h5-8H,9-10H2,1-4H3.

What are the key properties of 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?

14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 441.94 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-chlorophenyl)-15-methoxy-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 4890805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).