4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol

C23H20N2O2 — CID 135420310

IUPAC4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C23H20N2O2/c1-15-7-9-16(10-8-15)21-14-22(18-13-17(27-2)11-12-23(18)26)25-20-6-4-3-5-19(20)24-21/h3-13,26H,14H2,1-2H3
InChIKeyMAKAMABDXDHHOV-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.35
Rot. Bonds3

About 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol

4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 135420310) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
PubChem CID135420310
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C23H20N2O2/c1-15-7-9-16(10-8-15)21-14-22(18-13-17(27-2)11-12-23(18)26)25-20-6-4-3-5-19(20)24-21/h3-13,26H,14H2,1-2H3
InChIKeyMAKAMABDXDHHOV-UHFFFAOYSA-N
XLogP5.35
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol (CID 135420310) is 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol is COc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccc(C)cc3)C2)c1.
What is the InChIKey of 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is MAKAMABDXDHHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-15-7-9-16(10-8-15)21-14-22(18-13-17(27-2)11-12-23(18)26)25-20-6-4-3-5-19(20)24-21/h3-13,26H,14H2,1-2H3.
What are the key properties of 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 356.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 135420310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).