15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one

C24H13BrN2O — CID 71114172

About 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one

15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one (PubChem CID 71114172) has the molecular formula C24H13BrN2O and a molecular weight of 425.29 g/mol. Its IUPAC name is 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one.

Molecular Properties

• Compound Name: 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
• PubChem CID: 71114172
• Molecular Formula: C24H13BrN2O
• Molecular Weight: 425.29 g/mol
• Exact Mass: 424.02
• IUPAC Name: 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one
• SMILES: O=c1c2ccc(Br)c3cccc(c32)c2nc3ccc(-c4ccccc4)cc3n12
• InChI: InChI=1S/C24H13BrN2O/c25-19-11-10-18-22-16(19)7-4-8-17(22)23-26-20-12-9-15(14-5-2-1-3-6-14)13-21(20)27(23)24(18)28/h1-13H
• InChIKey: SZJPQJSDGHNTQH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.29
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one?

The IUPAC name of 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one (CID 71114172) is 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one.

What is the SMILES notation for 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one?

The canonical SMILES for 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one is O=c1c2ccc(Br)c3cccc(c32)c2nc3ccc(-c4ccccc4)cc3n12.

What is the InChIKey of 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one?

The InChIKey is SZJPQJSDGHNTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrN2O/c25-19-11-10-18-22-16(19)7-4-8-17(22)23-26-20-12-9-15(14-5-2-1-3-6-14)13-21(20)27(23)24(18)28/h1-13H.

What are the key properties of 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one?

15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one has a molecular weight of 425.29 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-7-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 71114172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).