[2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H20FN3O2 — CID 86268812

IUPAC[2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc2c(c1O)CCN(C(=O)c1nc(-c3ccc(F)cc3)nc3ccccc13)C2
InChIInChI=1S/C25H20FN3O2/c1-15-6-7-17-14-29(13-12-19(17)23(15)30)25(31)22-20-4-2-3-5-21(20)27-24(28-22)16-8-10-18(26)11-9-16/h2-11,30H,12-14H2,1H3
InChIKeyYQWCGDYWBKXUSJ-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.65
Rot. Bonds2

About [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86268812) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86268812
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name[2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc2c(c1O)CCN(C(=O)c1nc(-c3ccc(F)cc3)nc3ccccc13)C2
InChIInChI=1S/C25H20FN3O2/c1-15-6-7-17-14-29(13-12-19(17)23(15)30)25(31)22-20-4-2-3-5-21(20)27-24(28-22)16-8-10-18(26)11-9-16/h2-11,30H,12-14H2,1H3
InChIKeyYQWCGDYWBKXUSJ-UHFFFAOYSA-N
XLogP4.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86268812) is [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc2c(c1O)CCN(C(=O)c1nc(-c3ccc(F)cc3)nc3ccccc13)C2.
What is the InChIKey of [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YQWCGDYWBKXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-15-6-7-17-14-29(13-12-19(17)23(15)30)25(31)22-20-4-2-3-5-21(20)27-24(28-22)16-8-10-18(26)11-9-16/h2-11,30H,12-14H2,1H3.
What are the key properties of [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 413.45 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)quinazolin-4-yl]-(5-hydroxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86268812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).