1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C19H30FN3O — CID 56869849

About 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56869849) has the molecular formula C19H30FN3O and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 56869849
• Molecular Formula: C19H30FN3O
• Molecular Weight: 335.47 g/mol
• Exact Mass: 335.24
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: CC(C)C1CN(CCN(C)C)CCC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C19H30FN3O/c1-15(2)18-14-22(12-11-21(3)4)10-9-19(24)23(18)13-16-5-7-17(20)8-6-16/h5-8,15,18H,9-14H2,1-4H3
• InChIKey: YXSUGHDMBQTPBD-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.47
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56869849) is 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(CCN(C)C)CCC(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The InChIKey is YXSUGHDMBQTPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O/c1-15(2)18-14-22(12-11-21(3)4)10-9-19(24)23(18)13-16-5-7-17(20)8-6-16/h5-8,15,18H,9-14H2,1-4H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 335.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56869849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).