5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one

C29H24BrNO2 — CID 118066167

IUPAC5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one
SMILESCc1cc2c(c3c1C(=O)N(c1ccc(Br)cc1)C3O)-c1c(cc(C)c3ccccc13)C2(C)C
InChIInChI=1S/C29H24BrNO2/c1-15-13-21-24(20-8-6-5-7-19(15)20)25-22(29(21,3)4)14-16(2)23-26(25)28(33)31(27(23)32)18-11-9-17(30)10-12-18/h5-14,28,33H,1-4H3
InChIKeyZVDUSMNWGSHCTA-UHFFFAOYSA-N
MW498.42 g/mol
LogP7.18
Rot. Bonds1

About 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one

5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one (PubChem CID 118066167) has the molecular formula C29H24BrNO2 and a molecular weight of 498.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one
PubChem CID118066167
Molecular FormulaC29H24BrNO2
Molecular Weight498.42 g/mol
Exact Mass497.10
IUPAC Name5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one
SMILESCc1cc2c(c3c1C(=O)N(c1ccc(Br)cc1)C3O)-c1c(cc(C)c3ccccc13)C2(C)C
InChIInChI=1S/C29H24BrNO2/c1-15-13-21-24(20-8-6-5-7-19(15)20)25-22(29(21,3)4)14-16(2)23-26(25)28(33)31(27(23)32)18-11-9-17(30)10-12-18/h5-14,28,33H,1-4H3
InChIKeyZVDUSMNWGSHCTA-UHFFFAOYSA-N
XLogP7.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one?
The IUPAC name of 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one (CID 118066167) is 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one?
The canonical SMILES for 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one is Cc1cc2c(c3c1C(=O)N(c1ccc(Br)cc1)C3O)-c1c(cc(C)c3ccccc13)C2(C)C.
What is the InChIKey of 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one?
The InChIKey is ZVDUSMNWGSHCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO2/c1-15-13-21-24(20-8-6-5-7-19(15)20)25-22(29(21,3)4)14-16(2)23-26(25)28(33)31(27(23)32)18-11-9-17(30)10-12-18/h5-14,28,33H,1-4H3.
What are the key properties of 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one?
5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one has a molecular weight of 498.42 g/mol, XLogP of 7.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one is sourced from PubChem (CID 118066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).