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

C19H12BrFN4 — CID 135425840

IUPAC2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESFc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C19H12BrFN4/c20-14-5-3-12(4-6-14)19-23-17-8-7-15(21)10-16(17)18(24-25-19)13-2-1-9-22-11-13/h1-11H,(H,23,25)
InChIKeyYPUHDAFAKZWMCV-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.42
Rot. Bonds2

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

2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425840) has the molecular formula C19H12BrFN4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425840
Molecular FormulaC19H12BrFN4
Molecular Weight395.24 g/mol
Exact Mass394.02
IUPAC Name2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESFc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C19H12BrFN4/c20-14-5-3-12(4-6-14)19-23-17-8-7-15(21)10-16(17)18(24-25-19)13-2-1-9-22-11-13/h1-11H,(H,23,25)
InChIKeyYPUHDAFAKZWMCV-UHFFFAOYSA-N
XLogP4.42
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425840) is 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is Fc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is YPUHDAFAKZWMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN4/c20-14-5-3-12(4-6-14)19-23-17-8-7-15(21)10-16(17)18(24-25-19)13-2-1-9-22-11-13/h1-11H,(H,23,25).
What are the key properties of 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 395.24 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).