6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C30H21ClN4O3 — CID 3948864

About 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 3948864) has the molecular formula C30H21ClN4O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• PubChem CID: 3948864
• Molecular Formula: C30H21ClN4O3
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.13
• IUPAC Name: 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• SMILES: COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1OC
• InChI: InChI=1S/C30H21ClN4O3/c1-36-23-14-10-19(15-24(23)37-2)25-22-13-9-17-5-3-4-6-21(17)27(22)38-30-26(25)29-33-28(34-35(29)16-32-30)18-7-11-20(31)12-8-18/h3-16,25H,1-2H3
• InChIKey: CCVKFHXGBIOYAT-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 70.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The IUPAC name of 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 3948864) is 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

What is the SMILES notation for 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The canonical SMILES for 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(Cl)cc5)nc4c32)cc1OC.

What is the InChIKey of 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The InChIKey is CCVKFHXGBIOYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN4O3/c1-36-23-14-10-19(15-24(23)37-2)25-22-13-9-17-5-3-4-6-21(17)27(22)38-30-26(25)29-33-28(34-35(29)16-32-30)18-7-11-20(31)12-8-18/h3-16,25H,1-2H3.

What are the key properties of 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 520.98 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 3948864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).