1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one

C17H18N2O — CID 10956466

IUPAC1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one
SMILESCc1ccc(C2NCCNC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c1-12-6-8-13(9-7-12)16-14-4-2-3-5-15(14)17(20)19-11-10-18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20)
InChIKeyZVTWSZWNWSXZPU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.42
Rot. Bonds1

About 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one

1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one (PubChem CID 10956466) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one
PubChem CID10956466
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one
SMILESCc1ccc(C2NCCNC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c1-12-6-8-13(9-7-12)16-14-4-2-3-5-15(14)17(20)19-11-10-18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20)
InChIKeyZVTWSZWNWSXZPU-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one?
The IUPAC name of 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one (CID 10956466) is 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one.
What is the SMILES notation for 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one?
The canonical SMILES for 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one is Cc1ccc(C2NCCNC(=O)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one?
The InChIKey is ZVTWSZWNWSXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-6-8-13(9-7-12)16-14-4-2-3-5-15(14)17(20)19-11-10-18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one?
1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one has a molecular weight of 266.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one is sourced from PubChem (CID 10956466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).