7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

C20H23NO4 — CID 71447385

IUPAC7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)COCC(=O)N3C(C)C)cc1OC
InChIInChI=1S/C20H23NO4/c1-13(2)21-17-7-5-14(9-16(17)11-25-12-20(21)22)15-6-8-18(23-3)19(10-15)24-4/h5-10,13H,11-12H2,1-4H3
InChIKeyYKSJERHZHXMQQZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.64
Rot. Bonds4

About 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (PubChem CID 71447385) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
PubChem CID71447385
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCOc1ccc(-c2ccc3c(c2)COCC(=O)N3C(C)C)cc1OC
InChIInChI=1S/C20H23NO4/c1-13(2)21-17-7-5-14(9-16(17)11-25-12-20(21)22)15-6-8-18(23-3)19(10-15)24-4/h5-10,13H,11-12H2,1-4H3
InChIKeyYKSJERHZHXMQQZ-UHFFFAOYSA-N
XLogP3.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (CID 71447385) is 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is COc1ccc(-c2ccc3c(c2)COCC(=O)N3C(C)C)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The InChIKey is YKSJERHZHXMQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(2)21-17-7-5-14(9-16(17)11-25-12-20(21)22)15-6-8-18(23-3)19(10-15)24-4/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one has a molecular weight of 341.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).