5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H29BrN2O3 — CID 143420055

About 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 143420055) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 143420055
• Molecular Formula: C30H29BrN2O3
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.14
• IUPAC Name: 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(OCc2ccccc2Br)c1
• InChI: InChI=1S/C30H29BrN2O3/c1-19(34)33-26-14-7-6-13-24(26)32-25-16-30(2,3)17-27(35)28(25)29(33)20-10-8-11-22(15-20)36-18-21-9-4-5-12-23(21)31/h4-15,29,32H,16-18H2,1-3H3
• InChIKey: LUCWXJKPFXRYNQ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 143420055) is 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(OCc2ccccc2Br)c1.

What is the InChIKey of 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is LUCWXJKPFXRYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O3/c1-19(34)33-26-14-7-6-13-24(26)32-25-16-30(2,3)17-27(35)28(25)29(33)20-10-8-11-22(15-20)36-18-21-9-4-5-12-23(21)31/h4-15,29,32H,16-18H2,1-3H3.

What are the key properties of 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 545.48 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-[3-[(2-bromophenyl)methoxy]phenyl]-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 143420055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).