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

C23H30F4N6O4 — CID 162194028

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

(5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 162194028) has the molecular formula C23H30F4N6O4 and a molecular weight of 530.52 g/mol. Its IUPAC name is (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
• PubChem CID: 162194028
• Molecular Formula: C23H30F4N6O4
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.23
• IUPAC Name: (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
• SMILES: CN1CCN(C(=O)N2CCN(c3c(F)cc(N4C[C@H](CCC(=O)C(F)F)OC4=O)cc3F)CCN2)CC1
• InChI: InChI=1S/C23H30F4N6O4/c1-29-6-8-31(9-7-29)22(35)33-11-10-30(5-4-28-33)20-17(24)12-15(13-18(20)25)32-14-16(37-23(32)36)2-3-19(34)21(26)27/h12-13,16,21,28H,2-11,14H2,1H3/t16-/m0/s1
• InChIKey: ZQRXVKUSNCHCSA-INIZCTEOSA-N
• XLogP: 1.90
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	1.90
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)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one (CID 162194028) is (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one.

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

The canonical SMILES for (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one is CN1CCN(C(=O)N2CCN(c3c(F)cc(N4C[C@H](CCC(=O)C(F)F)OC4=O)cc3F)CCN2)CC1.

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

The InChIKey is ZQRXVKUSNCHCSA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30F4N6O4/c1-29-6-8-31(9-7-29)22(35)33-11-10-30(5-4-28-33)20-17(24)12-15(13-18(20)25)32-14-16(37-23(32)36)2-3-19(34)21(26)27/h12-13,16,21,28H,2-11,14H2,1H3/t16-/m0/s1.

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

(5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 530.52 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 162194028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).