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

C22H18N2O2 — CID 631168

IUPAC2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1cccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)c1
InChIInChI=1S/C22H18N2O2/c1-26-16-8-6-7-15(13-16)20-14-21(17-9-2-5-12-22(17)25)24-19-11-4-3-10-18(19)23-20/h2-13,25H,14H2,1H3
InChIKeyOKYZWJSJPJFTAX-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.05
Rot. Bonds3

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

2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 631168) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
PubChem CID631168
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1cccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)c1
InChIInChI=1S/C22H18N2O2/c1-26-16-8-6-7-15(13-16)20-14-21(17-9-2-5-12-22(17)25)24-19-11-4-3-10-18(19)23-20/h2-13,25H,14H2,1H3
InChIKeyOKYZWJSJPJFTAX-UHFFFAOYSA-N
XLogP5.05
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol (CID 631168) is 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol is COc1cccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is OKYZWJSJPJFTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-26-16-8-6-7-15(13-16)20-14-21(17-9-2-5-12-22(17)25)24-19-11-4-3-10-18(19)23-20/h2-13,25H,14H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 342.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 631168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).