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

C23H31ClFN3O3 — CID 25032186

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

1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one (PubChem CID 25032186) has the molecular formula C23H31ClFN3O3 and a molecular weight of 451.97 g/mol. Its IUPAC name is 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
• PubChem CID: 25032186
• Molecular Formula: C23H31ClFN3O3
• Molecular Weight: 451.97 g/mol
• Exact Mass: 451.20
• IUPAC Name: 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
• SMILES: C[C@@H]1CCN(CCCN2CCN(C(=O)/C=C/c3ccc(F)c(Cl)c3)CCC2=O)C[C@@H]1O
• InChI: InChI=1S/C23H31ClFN3O3/c1-17-7-11-26(16-21(17)29)9-2-10-27-13-14-28(12-8-23(27)31)22(30)6-4-18-3-5-20(25)19(24)15-18/h3-6,15,17,21,29H,2,7-14,16H2,1H3/b6-4+/t17-,21+/m1/s1
• InChIKey: XDCLSDCYYZMPRX-RKUWUGLRSA-N
• XLogP: 2.65
• 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	451.97
LogP ≤ 5	2.65
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-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one (CID 25032186) is 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one.

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

The canonical SMILES for 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one is C[C@@H]1CCN(CCCN2CCN(C(=O)/C=C/c3ccc(F)c(Cl)c3)CCC2=O)C[C@@H]1O.

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

The InChIKey is XDCLSDCYYZMPRX-RKUWUGLRSA-N. The full InChI is InChI=1S/C23H31ClFN3O3/c1-17-7-11-26(16-21(17)29)9-2-10-27-13-14-28(12-8-23(27)31)22(30)6-4-18-3-5-20(25)19(24)15-18/h3-6,15,17,21,29H,2,7-14,16H2,1H3/b6-4+/t17-,21+/m1/s1.

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

1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one has a molecular weight of 451.97 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 25032186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).