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

C20H28FN5O4 — CID 143552092

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

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 143552092) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 143552092
• Molecular Formula: C20H28FN5O4
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.21
• IUPAC Name: (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: NC[C@H]1CN(c2ccc(N3CCON(C(=O)C4CCNCC4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H28FN5O4/c21-17-11-15(25-13-16(12-22)30-20(25)28)1-2-18(17)24-7-8-26(29-10-9-24)19(27)14-3-5-23-6-4-14/h1-2,11,14,16,23H,3-10,12-13,22H2/t16-/m0/s1
• InChIKey: OBCKEOKFYQGRMM-INIZCTEOSA-N
• XLogP: 0.69
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
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-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one (CID 143552092) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(N3CCON(C(=O)C4CCNCC4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is OBCKEOKFYQGRMM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28FN5O4/c21-17-11-15(25-13-16(12-22)30-20(25)28)1-2-18(17)24-7-8-26(29-10-9-24)19(27)14-3-5-23-6-4-14/h1-2,11,14,16,23H,3-10,12-13,22H2/t16-/m0/s1.

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

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 421.47 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(piperidine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143552092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).