7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C21H19N3O3 — CID 71183149

IUPAC7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1
InChIInChI=1S/C21H19N3O3/c1-26-17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(25)24(11-12-27-19)14-20-22-9-2-10-23-20/h2-10,13H,11-12,14H2,1H3
InChIKeyDTSHQYQAGMSSMZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.19
Rot. Bonds4

About 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183149) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183149
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1
InChIInChI=1S/C21H19N3O3/c1-26-17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(25)24(11-12-27-19)14-20-22-9-2-10-23-20/h2-10,13H,11-12,14H2,1H3
InChIKeyDTSHQYQAGMSSMZ-UHFFFAOYSA-N
XLogP3.19
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183149) is 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is COc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is DTSHQYQAGMSSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-26-17-6-3-15(4-7-17)16-5-8-19-18(13-16)21(25)24(11-12-27-19)14-20-22-9-2-10-23-20/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 361.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).