N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine

C29H24BrN3O — CID 135480367

IUPACN-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
SMILESCc1ccc(C2=Nc3cc(Oc4ccccc4C)ccc3N/C(=N/c3ccccc3Br)C2)cc1
InChIInChI=1S/C29H24BrN3O/c1-19-11-13-21(14-12-19)26-18-29(32-24-9-5-4-8-23(24)30)33-25-16-15-22(17-27(25)31-26)34-28-10-6-3-7-20(28)2/h3-17H,18H2,1-2H3,(H,32,33)
InChIKeyGUFTUADRFXQILS-UHFFFAOYSA-N
MW510.44 g/mol
LogP8.52
Rot. Bonds4

About N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine

N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine (PubChem CID 135480367) has the molecular formula C29H24BrN3O and a molecular weight of 510.44 g/mol. Its IUPAC name is N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine.

Molecular Properties

Compound NameN-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
PubChem CID135480367
Molecular FormulaC29H24BrN3O
Molecular Weight510.44 g/mol
Exact Mass509.11
IUPAC NameN-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
SMILESCc1ccc(C2=Nc3cc(Oc4ccccc4C)ccc3N/C(=N/c3ccccc3Br)C2)cc1
InChIInChI=1S/C29H24BrN3O/c1-19-11-13-21(14-12-19)26-18-29(32-24-9-5-4-8-23(24)30)33-25-16-15-22(17-27(25)31-26)34-28-10-6-3-7-20(28)2/h3-17H,18H2,1-2H3,(H,32,33)
InChIKeyGUFTUADRFXQILS-UHFFFAOYSA-N
XLogP8.52
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 58.52
H-Bond Donors ≤ 51
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 N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
The IUPAC name of N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine (CID 135480367) is N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine.
What is the SMILES notation for N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
The canonical SMILES for N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine is Cc1ccc(C2=Nc3cc(Oc4ccccc4C)ccc3N/C(=N/c3ccccc3Br)C2)cc1.
What is the InChIKey of N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
The InChIKey is GUFTUADRFXQILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O/c1-19-11-13-21(14-12-19)26-18-29(32-24-9-5-4-8-23(24)30)33-25-16-15-22(17-27(25)31-26)34-28-10-6-3-7-20(28)2/h3-17H,18H2,1-2H3,(H,32,33).
What are the key properties of N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine has a molecular weight of 510.44 g/mol, XLogP of 8.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-7-(2-methylphenoxy)-4-(4-methylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine is sourced from PubChem (CID 135480367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).