8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine

C17H16ClN3O2 — CID 12569424

IUPAC8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\CC/N=C(/c2ccc(OC)cc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H16ClN3O2/c1-23-13-5-2-11(3-6-13)17-14-10-12(18)4-7-15(14)21(22)16(19)8-9-20-17/h2-7,10,19,22H,8-9H2,1H3/b19-16+,20-17-
InChIKeyIRZNVCBFPUTIQT-YZXPOQMXSA-N
MW329.79 g/mol
LogP3.76
Rot. Bonds2

About 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine

8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine (PubChem CID 12569424) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine.

Molecular Properties

Compound Name8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
PubChem CID12569424
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\CC/N=C(/c2ccc(OC)cc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H16ClN3O2/c1-23-13-5-2-11(3-6-13)17-14-10-12(18)4-7-15(14)21(22)16(19)8-9-20-17/h2-7,10,19,22H,8-9H2,1H3/b19-16+,20-17-
InChIKeyIRZNVCBFPUTIQT-YZXPOQMXSA-N
XLogP3.76
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
CID 12569802
4-(4-chlorophenyl)-8-methoxy-1,2-dihydrobenzo[f]isoquinoline
CID 21497144
4-(1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-5-yl)benzenethiol
CID 137161099
7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143452643
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
1-(4-methoxyphenyl)-N-methyl-3,4-dihydroisoquinolin-6-amine
CID 15933744
7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol
CID 618303
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
5-[4-(4-boranylphenyl)sulfanylphenyl]-1-ethanimidoyl-7-methoxy-3H-1,4-benzodiazepin-2-imine
CID 144547625
[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate
CID 172681282
N-ethylacetamide;methyl 2-[[1-ethanimidoyl-2-imino-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-7-yl]oxy]acetate
CID 144853761
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine?
The IUPAC name of 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine (CID 12569424) is 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine.
What is the SMILES notation for 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine?
The canonical SMILES for 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine is [H]/N=C1\CC/N=C(/c2ccc(OC)cc2)c2cc(Cl)ccc2N1O.
What is the InChIKey of 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine?
The InChIKey is IRZNVCBFPUTIQT-YZXPOQMXSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-23-13-5-2-11(3-6-13)17-14-10-12(18)4-7-15(14)21(22)16(19)8-9-20-17/h2-7,10,19,22H,8-9H2,1H3/b19-16+,20-17-.
What are the key properties of 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine?
8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine has a molecular weight of 329.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-hydroxy-6-(4-methoxyphenyl)-3,4-dihydro-1,5-benzodiazocin-2-imine is sourced from PubChem (CID 12569424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).