(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C28H36FN5O4 — CID 159679596

About (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 159679596) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
• PubChem CID: 159679596
• Molecular Formula: C28H36FN5O4
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.28
• IUPAC Name: (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
• SMILES: CC(=O)CC[C@H]1CN(c2ccc(N3CCNN(Cc4ccc(N5CCOCC5)cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H36FN5O4/c1-21(35)2-8-25-20-34(28(36)38-25)24-7-9-27(26(29)18-24)32-11-10-30-33(13-12-32)19-22-3-5-23(6-4-22)31-14-16-37-17-15-31/h3-7,9,18,25,30H,2,8,10-17,19-20H2,1H3/t25-/m0/s1
• InChIKey: MVAVYWVVYGAJAH-VWLOTQADSA-N
• XLogP: 3.18
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 159679596) is (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3CCNN(Cc4ccc(N5CCOCC5)cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?

The InChIKey is MVAVYWVVYGAJAH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-21(35)2-8-25-20-34(28(36)38-25)24-7-9-27(26(29)18-24)32-11-10-30-33(13-12-32)19-22-3-5-23(6-4-22)31-14-16-37-17-15-31/h3-7,9,18,25,30H,2,8,10-17,19-20H2,1H3/t25-/m0/s1.

What are the key properties of (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?

(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 525.63 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 159679596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).