3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine

C18H14BrFN4 — CID 135152518

IUPAC3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCC1(C)Cc2c(Br)cccc2C(c2nnc3c(F)cccc3n2)=N1
InChIInChI=1S/C18H14BrFN4/c1-18(2)9-11-10(5-3-6-12(11)19)15(22-18)17-21-14-8-4-7-13(20)16(14)23-24-17/h3-8H,9H2,1-2H3
InChIKeyNXXDGBUGDNHULW-UHFFFAOYSA-N
MW385.24 g/mol
LogP4.10
Rot. Bonds1

About 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine

3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (PubChem CID 135152518) has the molecular formula C18H14BrFN4 and a molecular weight of 385.24 g/mol. Its IUPAC name is 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
PubChem CID135152518
Molecular FormulaC18H14BrFN4
Molecular Weight385.24 g/mol
Exact Mass384.04
IUPAC Name3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCC1(C)Cc2c(Br)cccc2C(c2nnc3c(F)cccc3n2)=N1
InChIInChI=1S/C18H14BrFN4/c1-18(2)9-11-10(5-3-6-12(11)19)15(22-18)17-21-14-8-4-7-13(20)16(14)23-24-17/h3-8H,9H2,1-2H3
InChIKeyNXXDGBUGDNHULW-UHFFFAOYSA-N
XLogP4.10
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The IUPAC name of 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (CID 135152518) is 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.
What is the SMILES notation for 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The canonical SMILES for 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is CC1(C)Cc2c(Br)cccc2C(c2nnc3c(F)cccc3n2)=N1.
What is the InChIKey of 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The InChIKey is NXXDGBUGDNHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4/c1-18(2)9-11-10(5-3-6-12(11)19)15(22-18)17-21-14-8-4-7-13(20)16(14)23-24-17/h3-8H,9H2,1-2H3.
What are the key properties of 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine has a molecular weight of 385.24 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is sourced from PubChem (CID 135152518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).