1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one

C23H31Cl2N3O3 — CID 90884070

About 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one (PubChem CID 90884070) has the molecular formula C23H31Cl2N3O3 and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
• PubChem CID: 90884070
• Molecular Formula: C23H31Cl2N3O3
• Molecular Weight: 468.43 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
• SMILES: C[C@@H]1[C@H](O)CCCN1CCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O
• InChI: InChI=1S/C23H31Cl2N3O3/c1-17-21(29)4-2-10-26(17)11-3-12-27-14-15-28(13-9-23(27)31)22(30)8-6-18-5-7-19(24)20(25)16-18/h5-8,16-17,21,29H,2-4,9-15H2,1H3/t17-,21-/m1/s1
• InChIKey: GSPQTWWSTRYGMB-DYESRHJHSA-N
• XLogP: 3.30
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one (CID 90884070) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one is C[C@@H]1[C@H](O)CCCN1CCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O.

What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one?

The InChIKey is GSPQTWWSTRYGMB-DYESRHJHSA-N. The full InChI is InChI=1S/C23H31Cl2N3O3/c1-17-21(29)4-2-10-26(17)11-3-12-27-14-15-28(13-9-23(27)31)22(30)8-6-18-5-7-19(24)20(25)16-18/h5-8,16-17,21,29H,2-4,9-15H2,1H3/t17-,21-/m1/s1.

What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one?

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one has a molecular weight of 468.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-[(2R,3R)-3-hydroxy-2-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 90884070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).