5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole

C19H19ClN6O2 — CID 145214239

About 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole

5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole (PubChem CID 145214239) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole
• PubChem CID: 145214239
• Molecular Formula: C19H19ClN6O2
• Molecular Weight: 398.85 g/mol
• Exact Mass: 398.13
• IUPAC Name: 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole
• SMILES: COCC1(C)NN=C2c3cc(Cl)ccc3-n3cnc(-c4cc(C)no4)c3CN21
• InChI: InChI=1S/C19H19ClN6O2/c1-11-6-16(28-23-11)17-15-8-26-18(22-24-19(26,2)9-27-3)13-7-12(20)4-5-14(13)25(15)10-21-17/h4-7,10,24H,8-9H2,1-3H3
• InChIKey: BWEWWGVHUFRVBV-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 80.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.85
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole?

The IUPAC name of 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole (CID 145214239) is 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole.

What is the SMILES notation for 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole?

The canonical SMILES for 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole is COCC1(C)NN=C2c3cc(Cl)ccc3-n3cnc(-c4cc(C)no4)c3CN21.

What is the InChIKey of 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole?

The InChIKey is BWEWWGVHUFRVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-11-6-16(28-23-11)17-15-8-26-18(22-24-19(26,2)9-27-3)13-7-12(20)4-5-14(13)25(15)10-21-17/h4-7,10,24H,8-9H2,1-3H3.

What are the key properties of 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole?

5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole has a molecular weight of 398.85 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-chloro-9-(methoxymethyl)-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,11,14,16-hexaen-5-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 145214239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).