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

C25H19F2N3O2 — CID 86268209

IUPAC[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cccc2c1CCN(C(=O)c1nc(-c3ccc(F)cc3)nc3ccc(F)cc13)C2
InChIInChI=1S/C25H19F2N3O2/c1-32-22-4-2-3-16-14-30(12-11-19(16)22)25(31)23-20-13-18(27)9-10-21(20)28-24(29-23)15-5-7-17(26)8-6-15/h2-10,13H,11-12,14H2,1H3
InChIKeyQTALHIICINXGFJ-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.78
Rot. Bonds3

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

[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86268209) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86268209
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cccc2c1CCN(C(=O)c1nc(-c3ccc(F)cc3)nc3ccc(F)cc13)C2
InChIInChI=1S/C25H19F2N3O2/c1-32-22-4-2-3-16-14-30(12-11-19(16)22)25(31)23-20-13-18(27)9-10-21(20)28-24(29-23)15-5-7-17(26)8-6-15/h2-10,13H,11-12,14H2,1H3
InChIKeyQTALHIICINXGFJ-UHFFFAOYSA-N
XLogP4.78
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86268209) is [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cccc2c1CCN(C(=O)c1nc(-c3ccc(F)cc3)nc3ccc(F)cc13)C2.
What is the InChIKey of [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is QTALHIICINXGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c1-32-22-4-2-3-16-14-30(12-11-19(16)22)25(31)23-20-13-18(27)9-10-21(20)28-24(29-23)15-5-7-17(26)8-6-15/h2-10,13H,11-12,14H2,1H3.
What are the key properties of [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 431.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86268209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).