3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one

C20H28FN3O3 — CID 95554091

About 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one

3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one (PubChem CID 95554091) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
• PubChem CID: 95554091
• Molecular Formula: C20H28FN3O3
• Molecular Weight: 377.46 g/mol
• Exact Mass: 377.21
• IUPAC Name: 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@H]1CN(C(=O)CN2CCOC2=O)CCCN1Cc1ccc(F)cc1
• InChI: InChI=1S/C20H28FN3O3/c1-15(2)18-13-23(19(25)14-24-10-11-27-20(24)26)9-3-8-22(18)12-16-4-6-17(21)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3/t18-/m1/s1
• InChIKey: HLXDKRKUDOKSRB-GOSISDBHSA-N
• XLogP: 2.34
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.46
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one (CID 95554091) is 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one is CC(C)[C@H]1CN(C(=O)CN2CCOC2=O)CCCN1Cc1ccc(F)cc1.

What is the InChIKey of 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?

The InChIKey is HLXDKRKUDOKSRB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-15(2)18-13-23(19(25)14-24-10-11-27-20(24)26)9-3-8-22(18)12-16-4-6-17(21)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3/t18-/m1/s1.

What are the key properties of 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?

3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one has a molecular weight of 377.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 95554091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).