N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide

C21H20N4O4 — CID 163161062

IUPACN-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
SMILESCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cccc([NH+]([O-])O)c2)C1=O
InChIInChI=1S/C21H20N4O4/c1-23-11-18(26)24-17(21(23)27)10-15-14-7-2-3-8-16(14)22-19(15)20(24)12-5-4-6-13(9-12)25(28)29/h2-9,17,20,22,25,28H,10-11H2,1H3
InChIKeyQZVDJHSXFNXCSE-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.89
Rot. Bonds2

About N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide

N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide (PubChem CID 163161062) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
PubChem CID163161062
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide
SMILESCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cccc([NH+]([O-])O)c2)C1=O
InChIInChI=1S/C21H20N4O4/c1-23-11-18(26)24-17(21(23)27)10-15-14-7-2-3-8-16(14)22-19(15)20(24)12-5-4-6-13(9-12)25(28)29/h2-9,17,20,22,25,28H,10-11H2,1H3
InChIKeyQZVDJHSXFNXCSE-UHFFFAOYSA-N
XLogP0.89
TPSA104.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[(8S)-6-(2-hydroxyethyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163151601
N-hydroxy-3-[(8S)-6-(3-hydroxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163137391
N-hydroxy-3-[6-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163181954
3-[(8S)-6-(3-ethoxypropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163122840
3-[(8S)-4,7-dioxo-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163148699
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
(2S,8S)-2-[4-(dimethylamino)phenyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70165383
4-[(8S)-4,7-dioxo-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]-N-hydroxybenzeneamine oxide
CID 163131290
(2S)-2-(2,3-dihydro-1H-inden-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 46705360
(2R)-2-(4H-1,3-benzodioxin-6-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 144646062
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
(8S)-6-butyl-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163175501

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide?
The IUPAC name of N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide (CID 163161062) is N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide is CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2cccc([NH+]([O-])O)c2)C1=O.
What is the InChIKey of N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide?
The InChIKey is QZVDJHSXFNXCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-23-11-18(26)24-17(21(23)27)10-15-14-7-2-3-8-16(14)22-19(15)20(24)12-5-4-6-13(9-12)25(28)29/h2-9,17,20,22,25,28H,10-11H2,1H3.
What are the key properties of N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide?
N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide has a molecular weight of 392.42 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(6-methyl-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl)benzeneamine oxide is sourced from PubChem (CID 163161062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).