6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C30H31BrN2O3 — CID 17062978

About 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062978) has the molecular formula C30H31BrN2O3 and a molecular weight of 547.49 g/mol. Its IUPAC name is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17062978
• Molecular Formula: C30H31BrN2O3
• Molecular Weight: 547.49 g/mol
• Exact Mass: 546.15
• IUPAC Name: 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc(Br)c1O
• InChI: InChI=1S/C30H31BrN2O3/c1-30(2,3)20-11-9-17(10-12-20)18-14-24-27(25(34)15-18)28(33-23-8-6-5-7-22(23)32-24)19-13-21(31)29(35)26(16-19)36-4/h5-13,16,18,28,32-33,35H,14-15H2,1-4H3
• InChIKey: XRHVSAQYRDCBKN-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062978) is 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(C(C)(C)C)cc2)C3)cc(Br)c1O.

What is the InChIKey of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is XRHVSAQYRDCBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O3/c1-30(2,3)20-11-9-17(10-12-20)18-14-24-27(25(34)15-18)28(33-23-8-6-5-7-22(23)32-24)19-13-21(31)29(35)26(16-19)36-4/h5-13,16,18,28,32-33,35H,14-15H2,1-4H3.

What are the key properties of 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 547.49 g/mol, XLogP of 7.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).