7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C24H21F2N3O2 — CID 171902642

IUPAC7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3C(F)F)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H21F2N3O2/c25-22(26)18-8-4-3-6-16(18)14-9-10-19-20(11-14)28-24(31)29(23(19)30)21-13-27-12-15-5-1-2-7-17(15)21/h1-8,12-14,19-20,22H,9-11H2,(H,28,31)
InChIKeyNULIZLZSPLHGLH-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.18
Rot. Bonds3

About 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902642) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902642
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3C(F)F)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H21F2N3O2/c25-22(26)18-8-4-3-6-16(18)14-9-10-19-20(11-14)28-24(31)29(23(19)30)21-13-27-12-15-5-1-2-7-17(15)21/h1-8,12-14,19-20,22H,9-11H2,(H,28,31)
InChIKeyNULIZLZSPLHGLH-UHFFFAOYSA-N
XLogP5.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902642) is 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccccc3C(F)F)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is NULIZLZSPLHGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c25-22(26)18-8-4-3-6-16(18)14-9-10-19-20(11-14)28-24(31)29(23(19)30)21-13-27-12-15-5-1-2-7-17(15)21/h1-8,12-14,19-20,22H,9-11H2,(H,28,31).
What are the key properties of 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 421.45 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).