7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine

C21H18N4O — CID 135426486

IUPAC7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C21H18N4O/c1-14-5-7-15(8-6-14)20-18-12-17(26-2)9-10-19(18)23-21(25-24-20)16-4-3-11-22-13-16/h3-13H,1-2H3,(H,23,25)
InChIKeyVMHXGIMJFGVCLQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.83
Rot. Bonds3

About 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine

7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135426486) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135426486
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C21H18N4O/c1-14-5-7-15(8-6-14)20-18-12-17(26-2)9-10-19(18)23-21(25-24-20)16-4-3-11-22-13-16/h3-13H,1-2H3,(H,23,25)
InChIKeyVMHXGIMJFGVCLQ-UHFFFAOYSA-N
XLogP3.83
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135426486) is 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine is COc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1cccnc1)=N2.
What is the InChIKey of 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is VMHXGIMJFGVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-14-5-7-15(8-6-14)20-18-12-17(26-2)9-10-19(18)23-21(25-24-20)16-4-3-11-22-13-16/h3-13H,1-2H3,(H,23,25).
What are the key properties of 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 342.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-(4-methylphenyl)-2-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135426486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).