4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline

C17H13BrFN3 — CID 133309107

IUPAC4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline
SMILESFc1ccc2ncnc(N3CCc4cccc(Br)c4C3)c2c1
InChIInChI=1S/C17H13BrFN3/c18-15-3-1-2-11-6-7-22(9-14(11)15)17-13-8-12(19)4-5-16(13)20-10-21-17/h1-5,8,10H,6-7,9H2
InChIKeyUPKIETSCIJHXLL-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.09
Rot. Bonds1

About 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline

4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline (PubChem CID 133309107) has the molecular formula C17H13BrFN3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline.

Molecular Properties

Compound Name4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline
PubChem CID133309107
Molecular FormulaC17H13BrFN3
Molecular Weight358.21 g/mol
Exact Mass357.03
IUPAC Name4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline
SMILESFc1ccc2ncnc(N3CCc4cccc(Br)c4C3)c2c1
InChIInChI=1S/C17H13BrFN3/c18-15-3-1-2-11-6-7-22(9-14(11)15)17-13-8-12(19)4-5-16(13)20-10-21-17/h1-5,8,10H,6-7,9H2
InChIKeyUPKIETSCIJHXLL-UHFFFAOYSA-N
XLogP4.09
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline?
The IUPAC name of 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline (CID 133309107) is 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline.
What is the SMILES notation for 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline?
The canonical SMILES for 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline is Fc1ccc2ncnc(N3CCc4cccc(Br)c4C3)c2c1.
What is the InChIKey of 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline?
The InChIKey is UPKIETSCIJHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3/c18-15-3-1-2-11-6-7-22(9-14(11)15)17-13-8-12(19)4-5-16(13)20-10-21-17/h1-5,8,10H,6-7,9H2.
What are the key properties of 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline?
4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline has a molecular weight of 358.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-6-fluoroquinazoline is sourced from PubChem (CID 133309107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).