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

C21H22N4O4 — CID 163121941

IUPAC(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESO=C(Cn1ccc2ccccc21)N1CC2C[C@@H](C1)Cn1c2ccc([NH+]([O-])O)c1=O
InChIInChI=1S/C21H22N4O4/c26-20(13-22-8-7-15-3-1-2-4-17(15)22)23-10-14-9-16(12-23)18-5-6-19(25(28)29)21(27)24(18)11-14/h1-8,14,16,25,28H,9-13H2/t14-,16?/m0/s1
InChIKeyBVEINEVEJBJHJN-LBAUFKAWSA-N
MW394.43 g/mol
LogP0.85
Rot. Bonds3

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

(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163121941) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

Compound Name(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
PubChem CID163121941
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESO=C(Cn1ccc2ccccc21)N1CC2C[C@@H](C1)Cn1c2ccc([NH+]([O-])O)c1=O
InChIInChI=1S/C21H22N4O4/c26-20(13-22-8-7-15-3-1-2-4-17(15)22)23-10-14-9-16(12-23)18-5-6-19(25(28)29)21(27)24(18)11-14/h1-8,14,16,25,28H,9-13H2/t14-,16?/m0/s1
InChIKeyBVEINEVEJBJHJN-LBAUFKAWSA-N
XLogP0.85
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163168731
(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429939
(1S,9S)-11-[2-(4-bromoindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75366512
11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152676
11-[2-(6-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 123132709
11-[3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163126171
(1R,9S)-11-[2-(4-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99999053
N-[1-[2-[5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 163159094
(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163118970
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799
N-hydroxy-6-oxo-11-[1-(tetrazol-1-yl)cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163180267
N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163167324

Frequently Asked Questions

What is the IUPAC name of (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The IUPAC name of (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163121941) is (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.
What is the SMILES notation for (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The canonical SMILES for (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is O=C(Cn1ccc2ccccc21)N1CC2C[C@@H](C1)Cn1c2ccc([NH+]([O-])O)c1=O.
What is the InChIKey of (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The InChIKey is BVEINEVEJBJHJN-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20(13-22-8-7-15-3-1-2-4-17(15)22)23-10-14-9-16(12-23)18-5-6-19(25(28)29)21(27)24(18)11-14/h1-8,14,16,25,28H,9-13H2/t14-,16?/m0/s1.
What are the key properties of (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 394.43 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163121941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).