4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C20H21N3O3S — CID 56719362

About 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56719362) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 56719362
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: COCc1cc(N2CCOc3c(O)cc(-c4ccc(C)s4)cc3C2)ncn1
• InChI: InChI=1S/C20H21N3O3S/c1-13-3-4-18(27-13)14-7-15-10-23(5-6-26-20(15)17(24)8-14)19-9-16(11-25-2)21-12-22-19/h3-4,7-9,12,24H,5-6,10-11H2,1-2H3
• InChIKey: XKLLOXIQIITTOB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56719362) is 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is COCc1cc(N2CCOc3c(O)cc(-c4ccc(C)s4)cc3C2)ncn1.

What is the InChIKey of 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is XKLLOXIQIITTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-3-4-18(27-13)14-7-15-10-23(5-6-26-20(15)17(24)8-14)19-9-16(11-25-2)21-12-22-19/h3-4,7-9,12,24H,5-6,10-11H2,1-2H3.

What are the key properties of 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 383.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56719362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).