[9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone

C32H39N3O4S — CID 98329115

About [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone

[9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone (PubChem CID 98329115) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

• Compound Name: [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone
• PubChem CID: 98329115
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone
• SMILES: Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)c2ccc(N4CCOCC4)cc2)C3)s1
• InChI: InChI=1S/C32H39N3O4S/c1-23-5-10-30(40-23)26-18-27-21-35(32(36)25-6-8-28(9-7-25)34-12-15-37-16-13-34)14-17-38-31(27)29(19-26)39-22-24-4-3-11-33(2)20-24/h5-10,18-19,24H,3-4,11-17,20-22H2,1-2H3/t24-/m1/s1
• InChIKey: JEQOHRDYGFOKHD-XMMPIXPASA-N
• XLogP: 5.32
• TPSA: 54.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone?

The IUPAC name of [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone (CID 98329115) is [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone.

What is the SMILES notation for [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone?

The canonical SMILES for [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone is Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)c2ccc(N4CCOCC4)cc2)C3)s1.

What is the InChIKey of [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone?

The InChIKey is JEQOHRDYGFOKHD-XMMPIXPASA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-23-5-10-30(40-23)26-18-27-21-35(32(36)25-6-8-28(9-7-25)34-12-15-37-16-13-34)14-17-38-31(27)29(19-26)39-22-24-4-3-11-33(2)20-24/h5-10,18-19,24H,3-4,11-17,20-22H2,1-2H3/t24-/m1/s1.

What are the key properties of [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone?

[9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 561.75 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[(3R)-1-methylpiperidin-3-yl]methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 98329115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).