N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide

C17H19N3O2 — CID 163125563

IUPACN-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide
SMILESCc1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C17H19N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15,20-21H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyDDUZZRDEMOLUBP-IUODEOHRSA-N
MW297.36 g/mol
LogP2.15
Rot. Bonds2

About N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide

N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide (PubChem CID 163125563) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide
PubChem CID163125563
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC NameN-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide
SMILESCc1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C17H19N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15,20-21H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyDDUZZRDEMOLUBP-IUODEOHRSA-N
XLogP2.15
TPSA73.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide (CID 163125563) is N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide is Cc1nc(-c2ccc([NH+]([O-])O)cc2)nc2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide?
The InChIKey is DDUZZRDEMOLUBP-IUODEOHRSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-9-14-13(8-12-15(14)17(12,2)3)19-16(18-9)10-4-6-11(7-5-10)20(21)22/h4-7,12,15,20-21H,8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide?
N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide has a molecular weight of 297.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(2S,4R)-3,3,10-trimethyl-7,9-diazatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]benzeneamine oxide is sourced from PubChem (CID 163125563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).