methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

C27H21ClN4O3 — CID 3850524

About methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (PubChem CID 3850524) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
• PubChem CID: 3850524
• Molecular Formula: C27H21ClN4O3
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.13
• IUPAC Name: methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
• SMILES: COC(=O)c1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(C)cc2)n2ncnc2N3)cc1
• InChI: InChI=1S/C27H21ClN4O3/c1-15-3-5-16(6-4-15)24-22-23(31-27-29-14-30-32(24)27)20-13-19(28)11-12-21(20)35-25(22)17-7-9-18(10-8-17)26(33)34-2/h3-14,24-25H,1-2H3,(H,29,30,31)
• InChIKey: CWDIAJGVSMONCE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

The IUPAC name of methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (CID 3850524) is methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

The canonical SMILES for methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is COC(=O)c1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(C)cc2)n2ncnc2N3)cc1.

What is the InChIKey of methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

The InChIKey is CWDIAJGVSMONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-15-3-5-16(6-4-15)24-22-23(31-27-29-14-30-32(24)27)20-13-19(28)11-12-21(20)35-25(22)17-7-9-18(10-8-17)26(33)34-2/h3-14,24-25H,1-2H3,(H,29,30,31).

What are the key properties of methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate has a molecular weight of 484.94 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is sourced from PubChem (CID 3850524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).