4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid

C24H28BrN3O3 — CID 58613254

IUPAC4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid
SMILESCc1ccc2c(c1)Oc1ccc(Br)cc1N=C2N1CCN(CCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C24H28BrN3O3/c1-16-4-6-18-21(14-16)31-20-7-5-17(25)15-19(20)26-22(18)28-12-10-27(11-13-28)9-8-24(2,3)23(29)30/h4-7,14-15H,8-13H2,1-3H3,(H,29,30)
InChIKeyAHELBJAAZAUKFV-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.06
Rot. Bonds4

About 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid

4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 58613254) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid
PubChem CID58613254
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid
SMILESCc1ccc2c(c1)Oc1ccc(Br)cc1N=C2N1CCN(CCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C24H28BrN3O3/c1-16-4-6-18-21(14-16)31-20-7-5-17(25)15-19(20)26-22(18)28-12-10-27(11-13-28)9-8-24(2,3)23(29)30/h4-7,14-15H,8-13H2,1-3H3,(H,29,30)
InChIKeyAHELBJAAZAUKFV-UHFFFAOYSA-N
XLogP5.06
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid (CID 58613254) is 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid is Cc1ccc2c(c1)Oc1ccc(Br)cc1N=C2N1CCN(CCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid?
The InChIKey is AHELBJAAZAUKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-16-4-6-18-21(14-16)31-20-7-5-17(25)15-19(20)26-22(18)28-12-10-27(11-13-28)9-8-24(2,3)23(29)30/h4-7,14-15H,8-13H2,1-3H3,(H,29,30).
What are the key properties of 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid?
4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 486.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromo-9-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 58613254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).