5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile

C25H21FN4O3 — CID 171902907

IUPAC5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
SMILESCOc1cc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C#N)cc1F
InChIInChI=1S/C25H21FN4O3/c1-33-23-10-19(16(11-27)8-20(23)26)14-6-7-18-21(9-14)29-25(32)30(24(18)31)22-13-28-12-15-4-2-3-5-17(15)22/h2-5,8,10,12-14,18,21H,6-7,9H2,1H3,(H,29,32)
InChIKeyNPAPLYMYQUSEOI-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.26
Rot. Bonds3

About 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile

5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile (PubChem CID 171902907) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
PubChem CID171902907
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
SMILESCOc1cc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C#N)cc1F
InChIInChI=1S/C25H21FN4O3/c1-33-23-10-19(16(11-27)8-20(23)26)14-6-7-18-21(9-14)29-25(32)30(24(18)31)22-13-28-12-15-4-2-3-5-17(15)22/h2-5,8,10,12-14,18,21H,6-7,9H2,1H3,(H,29,32)
InChIKeyNPAPLYMYQUSEOI-UHFFFAOYSA-N
XLogP4.26
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The IUPAC name of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile (CID 171902907) is 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The canonical SMILES for 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile is COc1cc(C2CCC3C(=O)N(c4cncc5ccccc45)C(=O)NC3C2)c(C#N)cc1F.
What is the InChIKey of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The InChIKey is NPAPLYMYQUSEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-33-23-10-19(16(11-27)8-20(23)26)14-6-7-18-21(9-14)29-25(32)30(24(18)31)22-13-28-12-15-4-2-3-5-17(15)22/h2-5,8,10,12-14,18,21H,6-7,9H2,1H3,(H,29,32).
What are the key properties of 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile has a molecular weight of 444.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 171902907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).