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

C20H15BrN4O — CID 135425827

IUPAC2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C20H15BrN4O/c1-26-16-8-9-18-17(11-16)19(14-3-2-10-22-12-14)24-25-20(23-18)13-4-6-15(21)7-5-13/h2-12H,1H3,(H,23,25)
InChIKeyMQGCVAXELZTNGY-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.29
Rot. Bonds3

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

2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425827) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425827
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C20H15BrN4O/c1-26-16-8-9-18-17(11-16)19(14-3-2-10-22-12-14)24-25-20(23-18)13-4-6-15(21)7-5-13/h2-12H,1H3,(H,23,25)
InChIKeyMQGCVAXELZTNGY-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 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425827) is 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is COc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is MQGCVAXELZTNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-26-16-8-9-18-17(11-16)19(14-3-2-10-22-12-14)24-25-20(23-18)13-4-6-15(21)7-5-13/h2-12H,1H3,(H,23,25).
What are the key properties of 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-methoxy-5-pyridin-3-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 2-(4-bromophenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).