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

C23H21N3O2 — CID 135471828

IUPAC7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(C)cc3)=NN2)cc1
InChIInChI=1S/C23H21N3O2/c1-15-4-6-16(7-5-15)22-20-14-19(28-3)12-13-21(20)24-23(26-25-22)17-8-10-18(27-2)11-9-17/h4-14H,1-3H3,(H,24,26)
InChIKeyQHGVKZAGAUQWOF-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.45
Rot. Bonds4

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

7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135471828) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135471828
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(C)cc3)=NN2)cc1
InChIInChI=1S/C23H21N3O2/c1-15-4-6-16(7-5-15)22-20-14-19(28-3)12-13-21(20)24-23(26-25-22)17-8-10-18(27-2)11-9-17/h4-14H,1-3H3,(H,24,26)
InChIKeyQHGVKZAGAUQWOF-UHFFFAOYSA-N
XLogP4.45
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135471828) is 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is COc1ccc(C2=Nc3ccc(OC)cc3C(c3ccc(C)cc3)=NN2)cc1.
What is the InChIKey of 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is QHGVKZAGAUQWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15-4-6-16(7-5-15)22-20-14-19(28-3)12-13-21(20)24-23(26-25-22)17-8-10-18(27-2)11-9-17/h4-14H,1-3H3,(H,24,26).
What are the key properties of 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 371.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).