7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C23H20ClN3O2 — CID 171902698

IUPAC7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H20ClN3O2/c24-19-8-4-3-6-16(19)14-9-10-18-20(11-14)26-23(29)27(22(18)28)21-13-25-12-15-5-1-2-7-17(15)21/h1-8,12-14,18,20H,9-11H2,(H,26,29)
InChIKeyXUAZFZWKOKDZLB-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.90
Rot. Bonds2

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

7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902698) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902698
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H20ClN3O2/c24-19-8-4-3-6-16(19)14-9-10-18-20(11-14)26-23(29)27(22(18)28)21-13-25-12-15-5-1-2-7-17(15)21/h1-8,12-14,18,20H,9-11H2,(H,26,29)
InChIKeyXUAZFZWKOKDZLB-UHFFFAOYSA-N
XLogP4.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

7-(2-chlorophenyl)-3-(6-methoxyisoquinolin-4-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902825
7-(2-chloro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902883
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 171902625
7-(6-chloro-2-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902910
2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)-4-methoxybenzonitrile
CID 171902896
2-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenoxy]acetamide
CID 171902685
7-[2-chloro-6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902782
5-[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-7-yl)phenyl]pyridine-3-carboxamide
CID 171902773
7-(2-chloro-6-imidazo[1,2-a]pyridin-6-ylphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902739
7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902997
7-(2-chloro-5-methoxyphenyl)-3-[6-(6-oxa-2-azaspiro[3.4]octan-2-yl)isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902998
5-(4-bromophenyl)-3-isoquinolin-4-ylimidazolidine-2,4-dione
CID 166329475

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902698) is 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccccc3Cl)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is XUAZFZWKOKDZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-19-8-4-3-6-16(19)14-9-10-18-20(11-14)26-23(29)27(22(18)28)21-13-25-12-15-5-1-2-7-17(15)21/h1-8,12-14,18,20H,9-11H2,(H,26,29).
What are the key properties of 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 405.89 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).