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

C24H20F3N3O2 — CID 171902619

IUPAC3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3C(F)(F)F)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)19-8-4-3-6-16(19)14-9-10-18-20(11-14)29-23(32)30(22(18)31)21-13-28-12-15-5-1-2-7-17(15)21/h1-8,12-14,18,20H,9-11H2,(H,29,32)
InChIKeyUQVINNCWHUIJCO-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.26
Rot. Bonds2

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

3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902619) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902619
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3C(F)(F)F)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)19-8-4-3-6-16(19)14-9-10-18-20(11-14)29-23(32)30(22(18)31)21-13-28-12-15-5-1-2-7-17(15)21/h1-8,12-14,18,20H,9-11H2,(H,29,32)
InChIKeyUQVINNCWHUIJCO-UHFFFAOYSA-N
XLogP5.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-Isoquinolin-5-yl-1-{phenyl[4-(trifluoromethyl)phenyl]methyl}urea
CID 24768197
1-{Cyclohexyl[4-(trifluoromethyl)phenyl]methyl}-3-isoquinolin-5-ylurea
CID 24768207
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-(4-(isoquinolin-7-yl)phenyl)acetamide (4)
CID 118009698
1-[[2-[4-Benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 155510378
N-(6-Fluoro-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-2-[4-(3-phenyl-ureido)-piperidin-1-yl]-acetamide
CID 9806557
(R)-4-(2-oxo-1,2-dihydropyrido[3,4-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11157626
(R)-4-(2-oxo-1,2-dihydropyrido[3,2-d]pyrimidin-3(4H)-yl)-N-(2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)piperidine-1-carboxamide
CID 11261842
(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536431
ALP-POS-f1807566-1
CID 169423125
7-Isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 162625318
N-[6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxamide
CID 44289857
1-(Isoquinolin-5-yl)-3-(3-phenyl-2-(4-(trifluoromethyl)phenyl)propyl)urea
CID 44444350

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902619) is 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccccc3C(F)(F)F)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is UQVINNCWHUIJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)19-8-4-3-6-16(19)14-9-10-18-20(11-14)29-23(32)30(22(18)31)21-13-28-12-15-5-1-2-7-17(15)21/h1-8,12-14,18,20H,9-11H2,(H,29,32).
What are the key properties of 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 439.44 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-7-[2-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).