3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid

C30H40N4O4 — CID 135123163

About 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid

3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid (PubChem CID 135123163) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid
• PubChem CID: 135123163
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(C)(OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)Cc2ccccc2O1
• InChI: InChI=1S/C30H40N4O4/c1-7-26-19-33(16-22-11-9-10-12-27(22)38-26)17-23-15-24(14-13-21(23)3)30(6,29(4,5)28(35)36)37-20-25-18-34(8-2)32-31-25/h9-15,18,26H,7-8,16-17,19-20H2,1-6H3,(H,35,36)/t26-,30?/m1/s1
• InChIKey: BGSUUNCAMZZRAA-FIQOPJFZSA-N
• XLogP: 5.32
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid?

The IUPAC name of 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid (CID 135123163) is 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid?

The canonical SMILES for 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid is CC[C@@H]1CN(Cc2cc(C(C)(OCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)Cc2ccccc2O1.

What is the InChIKey of 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid?

The InChIKey is BGSUUNCAMZZRAA-FIQOPJFZSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-7-26-19-33(16-22-11-9-10-12-27(22)38-26)17-23-15-24(14-13-21(23)3)30(6,29(4,5)28(35)36)37-20-25-18-34(8-2)32-31-25/h9-15,18,26H,7-8,16-17,19-20H2,1-6H3,(H,35,36)/t26-,30?/m1/s1.

What are the key properties of 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid?

3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid has a molecular weight of 520.67 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 135123163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).