(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

C20H28F2N6O4 — CID 89067473

About (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 89067473) has the molecular formula C20H28F2N6O4 and a molecular weight of 454.48 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 89067473
• Molecular Formula: C20H28F2N6O4
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.21
• IUPAC Name: (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: CN1CCN(C(=O)N2CCN(c3c(F)cc(N4C[C@H](CN)OC4=O)cc3F)CCO2)CC1
• InChI: InChI=1S/C20H28F2N6O4/c1-24-2-4-26(5-3-24)19(29)28-7-6-25(8-9-31-28)18-16(21)10-14(11-17(18)22)27-13-15(12-23)32-20(27)30/h10-11,15H,2-9,12-13,23H2,1H3/t15-/m0/s1
• InChIKey: HRDVJCKMZLYFPK-HNNXBMFYSA-N
• XLogP: 0.67
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 89067473) is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is CN1CCN(C(=O)N2CCN(c3c(F)cc(N4C[C@H](CN)OC4=O)cc3F)CCO2)CC1.

What is the InChIKey of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is HRDVJCKMZLYFPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28F2N6O4/c1-24-2-4-26(5-3-24)19(29)28-7-6-25(8-9-31-28)18-16(21)10-14(11-17(18)22)27-13-15(12-23)32-20(27)30/h10-11,15H,2-9,12-13,23H2,1H3/t15-/m0/s1.

What are the key properties of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 454.48 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89067473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).