3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid

C29H39N5O3 — CID 135149310

About 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid

3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid (PubChem CID 135149310) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
• PubChem CID: 135149310
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
• SMILES: CCC1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)Cc2cccnc2O1
• InChI: InChI=1S/C29H39N5O3/c1-6-25-19-33(16-22-9-8-14-30-27(22)37-25)17-23-15-21(11-10-20(23)3)26(29(4,5)28(35)36)13-12-24-18-34(7-2)32-31-24/h8-11,14-15,18,25-26H,6-7,12-13,16-17,19H2,1-5H3,(H,35,36)
• InChIKey: RAVRBDUMZPDYHE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid?

The IUPAC name of 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid (CID 135149310) is 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid?

The canonical SMILES for 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid is CCC1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)(C)C(=O)O)ccc2C)Cc2cccnc2O1.

What is the InChIKey of 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid?

The InChIKey is RAVRBDUMZPDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-6-25-19-33(16-22-9-8-14-30-27(22)37-25)17-23-15-21(11-10-20(23)3)26(29(4,5)28(35)36)13-12-24-18-34(7-2)32-31-24/h8-11,14-15,18,25-26H,6-7,12-13,16-17,19H2,1-5H3,(H,35,36).

What are the key properties of 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid?

3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid has a molecular weight of 505.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 135149310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).