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

C24H17F2N3O — CID 90410954

IUPAC(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone
SMILESO=C(c1nc(-c2ccc(F)cc2)nc2ccccc12)N1CCc2c(F)cccc2C1
InChIInChI=1S/C24H17F2N3O/c25-17-10-8-15(9-11-17)23-27-21-7-2-1-5-19(21)22(28-23)24(30)29-13-12-18-16(14-29)4-3-6-20(18)26/h1-11H,12-14H2
InChIKeyLZAAQJRGEQLQOO-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.77
Rot. Bonds2

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

(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone (PubChem CID 90410954) has the molecular formula C24H17F2N3O and a molecular weight of 401.42 g/mol. Its IUPAC name is (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone
PubChem CID90410954
Molecular FormulaC24H17F2N3O
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone
SMILESO=C(c1nc(-c2ccc(F)cc2)nc2ccccc12)N1CCc2c(F)cccc2C1
InChIInChI=1S/C24H17F2N3O/c25-17-10-8-15(9-11-17)23-27-21-7-2-1-5-19(21)22(28-23)24(30)29-13-12-18-16(14-29)4-3-6-20(18)26/h1-11H,12-14H2
InChIKeyLZAAQJRGEQLQOO-UHFFFAOYSA-N
XLogP4.77
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone?
The IUPAC name of (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone (CID 90410954) is (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone.
What is the SMILES notation for (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone?
The canonical SMILES for (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone is O=C(c1nc(-c2ccc(F)cc2)nc2ccccc12)N1CCc2c(F)cccc2C1.
What is the InChIKey of (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone?
The InChIKey is LZAAQJRGEQLQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O/c25-17-10-8-15(9-11-17)23-27-21-7-2-1-5-19(21)22(28-23)24(30)29-13-12-18-16(14-29)4-3-6-20(18)26/h1-11H,12-14H2.
What are the key properties of (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone?
(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone has a molecular weight of 401.42 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone is sourced from PubChem (CID 90410954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).