6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C23H20FN3O2 — CID 171902633

IUPAC6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3)C(F)CC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H20FN3O2/c24-19-10-18-20(11-17(19)14-6-2-1-3-7-14)26-23(29)27(22(18)28)21-13-25-12-15-8-4-5-9-16(15)21/h1-9,12-13,17-20H,10-11H2,(H,26,29)
InChIKeyKJLVSNPFWQDBQC-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.19
Rot. Bonds2

About 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902633) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902633
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3)C(F)CC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H20FN3O2/c24-19-10-18-20(11-17(19)14-6-2-1-3-7-14)26-23(29)27(22(18)28)21-13-25-12-15-8-4-5-9-16(15)21/h1-9,12-13,17-20H,10-11H2,(H,26,29)
InChIKeyKJLVSNPFWQDBQC-UHFFFAOYSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

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
(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536431
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
N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70692194
4-[[1-[[2-cyano-3-(trifluoromethyl)phenyl]methyl]-5-methyl-2,4-dioxoquinazolin-3-yl]methyl]-N-(6-methyl-3-pyridinyl)cyclohexane-1-carboxamide
CID 162660061
1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 168269143
1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-methyl-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 168295018
N-[[(5S)-5-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 71661445
US9920032, Example 82
CID 126739091
1-(Pyridin-3-yl)-7-(trifluoromethyl)-1,3-dihydroquinazoline-2,4-dione
CID 162370668
4-((2,4-dioxo-1-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-3(4H)-yl)methyl)-N-phenethylcyclohexanecarboxamide
CID 12006106

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902633) is 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccccc3)C(F)CC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is KJLVSNPFWQDBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c24-19-10-18-20(11-17(19)14-6-2-1-3-7-14)26-23(29)27(22(18)28)21-13-25-12-15-8-4-5-9-16(15)21/h1-9,12-13,17-20H,10-11H2,(H,26,29).
What are the key properties of 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 389.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-isoquinolin-4-yl-7-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).