N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide

C20H23N5O3 — CID 163160819

About N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide

N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide (PubChem CID 163160819) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide.

Molecular Properties

• Compound Name: N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide
• PubChem CID: 163160819
• Molecular Formula: C20H23N5O3
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.18
• IUPAC Name: N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide
• SMILES: Cn1c(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc2cc([NH+]([O-])O)ccc21
• InChI: InChI=1S/C20H23N5O3/c1-22-18-6-5-15(25(27)28)8-16(18)21-19(22)12-23-9-13-7-14(11-23)17-3-2-4-20(26)24(17)10-13/h2-6,8,13-14,25,27H,7,9-12H2,1H3/t13-,14-/m0/s1
• InChIKey: QXJWTQUEHWFZBR-KBPBESRZSA-N
• XLogP: 0.76
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide?

The IUPAC name of N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide (CID 163160819) is N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide.

What is the SMILES notation for N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide?

The canonical SMILES for N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide is Cn1c(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc2cc([NH+]([O-])O)ccc21.

What is the InChIKey of N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide?

The InChIKey is QXJWTQUEHWFZBR-KBPBESRZSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-22-18-6-5-15(25(27)28)8-16(18)21-19(22)12-23-9-13-7-14(11-23)17-3-2-4-20(26)24(17)10-13/h2-6,8,13-14,25,27H,7,9-12H2,1H3/t13-,14-/m0/s1.

What are the key properties of N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide?

N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide has a molecular weight of 381.44 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-methyl-2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzimidazol-5-amine oxide is sourced from PubChem (CID 163160819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).