(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride

C17H22ClN3O2 — CID 52993463

IUPAC(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride
SMILESCC1(C)CC(=O)C2=C(C1)N1CCn3cccc3C1C/C2=N\O.Cl
InChIInChI=1S/C17H21N3O2.ClH/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14;/h3-5,13,22H,6-10H2,1-2H3;1H/b18-11+;
InChIKeyHCPVMRCFDWWIHK-NWBUNABESA-N
MW335.83 g/mol
LogP3.14
Rot. Bonds

About (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride

(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride (PubChem CID 52993463) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.83 g/mol. Its IUPAC name is (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride.

Molecular Properties

Compound Name(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride
PubChem CID52993463
Molecular FormulaC17H22ClN3O2
Molecular Weight335.83 g/mol
Exact Mass335.14
IUPAC Name(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride
SMILESCC1(C)CC(=O)C2=C(C1)N1CCn3cccc3C1C/C2=N\O.Cl
InChIInChI=1S/C17H21N3O2.ClH/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14;/h3-5,13,22H,6-10H2,1-2H3;1H/b18-11+;
InChIKeyHCPVMRCFDWWIHK-NWBUNABESA-N
XLogP3.14
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride?
The IUPAC name of (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride (CID 52993463) is (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride.
What is the SMILES notation for (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride?
The canonical SMILES for (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride is CC1(C)CC(=O)C2=C(C1)N1CCn3cccc3C1C/C2=N\O.Cl.
What is the InChIKey of (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride?
The InChIKey is HCPVMRCFDWWIHK-NWBUNABESA-N. The full InChI is InChI=1S/C17H21N3O2.ClH/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14;/h3-5,13,22H,6-10H2,1-2H3;1H/b18-11+;.
What are the key properties of (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride?
(8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-hydroxyimino-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one;hydrochloride is sourced from PubChem (CID 52993463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).