11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one

C96H52N10O4S — CID 158046465

About 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one

11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one (PubChem CID 158046465) has the molecular formula C96H52N10O4S and a molecular weight of 1441.61 g/mol. Its IUPAC name is 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one.

Molecular Properties

• Compound Name: 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one
• PubChem CID: 158046465
• Molecular Formula: C96H52N10O4S
• Molecular Weight: 1441.61 g/mol
• Exact Mass: 1440.39
• IUPAC Name: 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one
• SMILES: O=C1c2ccccc2-c2nc(-c3ccccc3)cc3c2c1nc1ccccc13.O=C1c2ccccc2-c2nc(-c3cccnc3)cc3c2c1nc1ccccc13.O=C1c2ccccc2-c2nc(-c3cccs3)cc3c2c1nc1ccccc13.O=C1c2ccccc2-c2nc(-c3ccncc3)cc3c2c1nc1ccccc13
• InChI: InChI=1S/C25H14N2O.2C24H13N3O.C23H12N2OS/c28-25-18-12-5-4-11-17(18)23-22-19(14-21(27-23)15-8-2-1-3-9-15)16-10-6-7-13-20(16)26-24(22)25;28-24-17-9-2-1-8-16(17)22-21-18(12-20(27-22)14-6-5-11-25-13-14)15-7-3-4-10-19(15)26-23(21)24;28-24-17-7-2-1-6-16(17)22-21-18(13-20(27-22)14-9-11-25-12-10-14)15-5-3-4-8-19(15)26-23(21)24;26-23-15-8-2-1-7-14(15)21-20-16(12-18(25-21)19-10-5-11-27-19)13-6-3-4-9-17(13)24-22(20)23/h1-14H;2*1-13H;1-12H
• InChIKey: FIYVKLPXSCTFPD-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 197.18 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.61
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one?

The IUPAC name of 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one (CID 158046465) is 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one.

What is the SMILES notation for 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one?

The canonical SMILES for 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one is O=C1c2ccccc2-c2nc(-c3ccccc3)cc3c2c1nc1ccccc13.O=C1c2ccccc2-c2nc(-c3cccnc3)cc3c2c1nc1ccccc13.O=C1c2ccccc2-c2nc(-c3cccs3)cc3c2c1nc1ccccc13.O=C1c2ccccc2-c2nc(-c3ccncc3)cc3c2c1nc1ccccc13.

What is the InChIKey of 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one?

The InChIKey is FIYVKLPXSCTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O.2C24H13N3O.C23H12N2OS/c28-25-18-12-5-4-11-17(18)23-22-19(14-21(27-23)15-8-2-1-3-9-15)16-10-6-7-13-20(16)26-24(22)25;28-24-17-9-2-1-8-16(17)22-21-18(12-20(27-22)14-6-5-11-25-13-14)15-7-3-4-10-19(15)26-23(21)24;28-24-17-7-2-1-6-16(17)22-21-18(13-20(27-22)14-9-11-25-12-10-14)15-5-3-4-8-19(15)26-23(21)24;26-23-15-8-2-1-7-14(15)21-20-16(12-18(25-21)19-10-5-11-27-19)13-6-3-4-9-17(13)24-22(20)23/h1-14H;2*1-13H;1-12H.

What are the key properties of 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one?

11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one has a molecular weight of 1441.61 g/mol, XLogP of 21.50, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-3-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-pyridin-4-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one;11-thiophen-2-yl-2,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaen-20-one is sourced from PubChem (CID 158046465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).