7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine

C20H15BrN4O — CID 135425600

IUPAC7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H15BrN4O/c1-26-16-5-2-13(3-6-16)19-17-12-15(21)4-7-18(17)23-20(25-24-19)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,25)
InChIKeyBZVUHHUGCCNZLX-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.29
Rot. Bonds3

About 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine

7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425600) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135425600
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H15BrN4O/c1-26-16-5-2-13(3-6-16)19-17-12-15(21)4-7-18(17)23-20(25-24-19)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,25)
InChIKeyBZVUHHUGCCNZLX-UHFFFAOYSA-N
XLogP4.29
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135425600) is 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is BZVUHHUGCCNZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-26-16-5-2-13(3-6-16)19-17-12-15(21)4-7-18(17)23-20(25-24-19)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,25).
What are the key properties of 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine has a molecular weight of 407.27 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).