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

C25H20F2N4O3 — CID 171902790

IUPAC5-fluoro-2-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
SMILESCOc1cc(C2CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3CC2F)c(C#N)cc1F
InChIInChI=1S/C25H20F2N4O3/c1-34-23-9-16(14(10-28)6-20(23)27)17-8-21-18(7-19(17)26)24(32)31(25(33)30-21)22-12-29-11-13-4-2-3-5-15(13)22/h2-6,9,11-12,17-19,21H,7-8H2,1H3,(H,30,33)
InChIKeyRGXAGMOGYUOEKN-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.21
Rot. Bonds3

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

5-fluoro-2-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile (PubChem CID 171902790) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-fluoro-2-(6-fluoro-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-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
PubChem CID171902790
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name5-fluoro-2-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
SMILESCOc1cc(C2CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3CC2F)c(C#N)cc1F
InChIInChI=1S/C25H20F2N4O3/c1-34-23-9-16(14(10-28)6-20(23)27)17-8-21-18(7-19(17)26)24(32)31(25(33)30-21)22-12-29-11-13-4-2-3-5-15(13)22/h2-6,9,11-12,17-19,21H,7-8H2,1H3,(H,30,33)
InChIKeyRGXAGMOGYUOEKN-UHFFFAOYSA-N
XLogP4.21
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-(6-fluoro-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-(6-fluoro-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-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile (CID 171902790) is 5-fluoro-2-(6-fluoro-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-(6-fluoro-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-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile is COc1cc(C2CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3CC2F)c(C#N)cc1F.
What is the InChIKey of 5-fluoro-2-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
The InChIKey is RGXAGMOGYUOEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-34-23-9-16(14(10-28)6-20(23)27)17-8-21-18(7-19(17)26)24(32)31(25(33)30-21)22-12-29-11-13-4-2-3-5-15(13)22/h2-6,9,11-12,17-19,21H,7-8H2,1H3,(H,30,33).
What are the key properties of 5-fluoro-2-(6-fluoro-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile?
5-fluoro-2-(6-fluoro-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 462.46 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(6-fluoro-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 171902790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).