1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C28H36N4O3S — CID 45223020

About 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 45223020) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• PubChem CID: 45223020
• Molecular Formula: C28H36N4O3S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• SMILES: Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4ccc(C)s4)cc3OCC3CCCN(C)C3)C2)n1
• InChI: InChI=1S/C28H36N4O3S/c1-20-8-11-32(29-20)12-9-27(33)31-13-14-34-28-24(18-31)15-23(26-7-6-21(2)36-26)16-25(28)35-19-22-5-4-10-30(3)17-22/h6-8,11,15-16,22H,4-5,9-10,12-14,17-19H2,1-3H3
• InChIKey: LNZRWUCSQDCRHI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 45223020) is 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4ccc(C)s4)cc3OCC3CCCN(C)C3)C2)n1.

What is the InChIKey of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

The InChIKey is LNZRWUCSQDCRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-20-8-11-32(29-20)12-9-27(33)31-13-14-34-28-24(18-31)15-23(26-7-6-21(2)36-26)16-25(28)35-19-22-5-4-10-30(3)17-22/h6-8,11,15-16,22H,4-5,9-10,12-14,17-19H2,1-3H3.

What are the key properties of 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?

1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 508.69 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 45223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).