6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H23FN6O2 — CID 90689538

About 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 90689538) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

• Compound Name: 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• PubChem CID: 90689538
• Molecular Formula: C21H23FN6O2
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.19
• IUPAC Name: 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• SMILES: [H]/N=C(\C/N=N/[H])CNCc1ccc(-c2cc3c(cc2F)N2C(=O)OC(CC)C2C3)cn1
• InChI: InChI=1S/C21H23FN6O2/c1-2-20-19-6-13-5-16(17(22)7-18(13)28(19)21(29)30-20)12-3-4-15(26-8-12)11-25-9-14(23)10-27-24/h3-5,7-8,19-20,23-25H,2,6,9-11H2,1H3/b23-14-,27-24+
• InChIKey: DNUMJHPVIYZGSI-DSAXTMJPSA-N
• XLogP: 3.69
• TPSA: 114.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The IUPAC name of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 90689538) is 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

What is the SMILES notation for 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The canonical SMILES for 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is [H]/N=C(\C/N=N/[H])CNCc1ccc(-c2cc3c(cc2F)N2C(=O)OC(CC)C2C3)cn1.

What is the InChIKey of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The InChIKey is DNUMJHPVIYZGSI-DSAXTMJPSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-2-20-19-6-13-5-16(17(22)7-18(13)28(19)21(29)30-20)12-3-4-15(26-8-12)11-25-9-14(23)10-27-24/h3-5,7-8,19-20,23-25H,2,6,9-11H2,1H3/b23-14-,27-24+.

What are the key properties of 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 410.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 90689538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).