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

C17H16ClN3O — CID 12569802

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

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

8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine (PubChem CID 12569802) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine.

Molecular Properties

Compound Name8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
PubChem CID12569802
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\CC(C)/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H16ClN3O/c1-11-9-16(19)21(22)15-8-7-13(18)10-14(15)17(20-11)12-5-3-2-4-6-12/h2-8,10-11,19,22H,9H2,1H3/b19-16+,20-17-
InChIKeyVTMVYVMDHRMGKB-YZXPOQMXSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
CID 12569424
(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101245126
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 3525606
1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 154176145
7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101062094
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The IUPAC name of 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine (CID 12569802) is 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine.
What is the SMILES notation for 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The canonical SMILES for 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine is [H]/N=C1\CC(C)/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O.
What is the InChIKey of 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The InChIKey is VTMVYVMDHRMGKB-YZXPOQMXSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-11-9-16(19)21(22)15-8-7-13(18)10-14(15)17(20-11)12-5-3-2-4-6-12/h2-8,10-11,19,22H,9H2,1H3/b19-16+,20-17-.
What are the key properties of 8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine has a molecular weight of 313.79 g/mol, XLogP of 4.14, 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-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine is sourced from PubChem (CID 12569802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).