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

C25H20F2N4O3 — CID 171902914

IUPAC4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile
SMILESN#Cc1ccc(OC(F)F)cc1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C25H20F2N4O3/c26-24(27)34-17-7-5-15(11-28)20(10-17)14-6-8-19-21(9-14)30-25(33)31(23(19)32)22-13-29-12-16-3-1-2-4-18(16)22/h1-5,7,10,12-14,19,21,24H,6,8-9H2,(H,30,33)
InChIKeyMHRKLHDZVIMADX-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.72
Rot. Bonds4

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

4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile (PubChem CID 171902914) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile
PubChem CID171902914
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile
SMILESN#Cc1ccc(OC(F)F)cc1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1
InChIInChI=1S/C25H20F2N4O3/c26-24(27)34-17-7-5-15(11-28)20(10-17)14-6-8-19-21(9-14)30-25(33)31(23(19)32)22-13-29-12-16-3-1-2-4-18(16)22/h1-5,7,10,12-14,19,21,24H,6,8-9H2,(H,30,33)
InChIKeyMHRKLHDZVIMADX-UHFFFAOYSA-N
XLogP4.72
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile?
The IUPAC name of 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile (CID 171902914) is 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile is N#Cc1ccc(OC(F)F)cc1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1.
What is the InChIKey of 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile?
The InChIKey is MHRKLHDZVIMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c26-24(27)34-17-7-5-15(11-28)20(10-17)14-6-8-19-21(9-14)30-25(33)31(23(19)32)22-13-29-12-16-3-1-2-4-18(16)22/h1-5,7,10,12-14,19,21,24H,6,8-9H2,(H,30,33).
What are the key properties of 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile?
4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile has a molecular weight of 462.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)benzonitrile is sourced from PubChem (CID 171902914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).