2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C24H26N2O6 — CID 10203500

IUPAC2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1ccc(C2OC(CC(=O)O)C(=O)N(CC(C)C)c3ccc(C#N)cc32)c(OC)c1
InChIInChI=1S/C24H26N2O6/c1-14(2)13-26-19-8-5-15(12-25)9-18(19)23(32-21(24(26)29)11-22(27)28)17-7-6-16(30-3)10-20(17)31-4/h5-10,14,21,23H,11,13H2,1-4H3,(H,27,28)
InChIKeyKGMBHTQEERVJRJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.53
Rot. Bonds7

About 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 10203500) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID10203500
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1ccc(C2OC(CC(=O)O)C(=O)N(CC(C)C)c3ccc(C#N)cc32)c(OC)c1
InChIInChI=1S/C24H26N2O6/c1-14(2)13-26-19-8-5-15(12-25)9-18(19)23(32-21(24(26)29)11-22(27)28)17-7-6-16(30-3)10-20(17)31-4/h5-10,14,21,23H,11,13H2,1-4H3,(H,27,28)
InChIKeyKGMBHTQEERVJRJ-UHFFFAOYSA-N
XLogP3.53
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 10203500) is 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc(C2OC(CC(=O)O)C(=O)N(CC(C)C)c3ccc(C#N)cc32)c(OC)c1.
What is the InChIKey of 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is KGMBHTQEERVJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-14(2)13-26-19-8-5-15(12-25)9-18(19)23(32-21(24(26)29)11-22(27)28)17-7-6-16(30-3)10-20(17)31-4/h5-10,14,21,23H,11,13H2,1-4H3,(H,27,28).
What are the key properties of 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 438.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyano-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 10203500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).