8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine

C17H16ClN3O — CID 12569801

IUPAC8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\C(C)C/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H16ClN3O/c1-11-10-20-16(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)21(22)17(11)19/h2-9,11,19,22H,10H2,1H3/b19-17+,20-16-
InChIKeyDHEZIBAGOSRDPY-NRKQZUIWSA-N
MW313.79 g/mol
LogP4.00
Rot. Bonds1

About 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine

8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine (PubChem CID 12569801) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine.

Molecular Properties

Compound Name8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
PubChem CID12569801
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\C(C)C/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H16ClN3O/c1-11-10-20-16(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)21(22)17(11)19/h2-9,11,19,22H,10H2,1H3/b19-17+,20-16-
InChIKeyDHEZIBAGOSRDPY-NRKQZUIWSA-N
XLogP4.00
TPSA59.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The IUPAC name of 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine (CID 12569801) is 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine.
What is the SMILES notation for 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The canonical SMILES for 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine is [H]/N=C1\C(C)C/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O.
What is the InChIKey of 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The InChIKey is DHEZIBAGOSRDPY-NRKQZUIWSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-11-10-20-16(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)21(22)17(11)19/h2-9,11,19,22H,10H2,1H3/b19-17+,20-16-.
What are the key properties of 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine has a molecular weight of 313.79 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-hydroxy-3-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine is sourced from PubChem (CID 12569801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).