2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide

C22H20BrClFN3O3 — CID 73374199

IUPAC2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(c2ccc(Cl)cc2)C(=O)C2CC(Br)CCC21)Nc1ccc(F)cc1
InChIInChI=1S/C22H20BrClFN3O3/c23-13-1-10-19-18(11-13)21(30)28(17-8-2-14(24)3-9-17)22(31)27(19)12-20(29)26-16-6-4-15(25)5-7-16/h2-9,13,18-19H,1,10-12H2,(H,26,29)
InChIKeyMHXRRSUDXRMXDV-UHFFFAOYSA-N
MW508.78 g/mol
LogP4.82
Rot. Bonds4

About 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide

2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 73374199) has the molecular formula C22H20BrClFN3O3 and a molecular weight of 508.78 g/mol. Its IUPAC name is 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID73374199
Molecular FormulaC22H20BrClFN3O3
Molecular Weight508.78 g/mol
Exact Mass507.04
IUPAC Name2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(c2ccc(Cl)cc2)C(=O)C2CC(Br)CCC21)Nc1ccc(F)cc1
InChIInChI=1S/C22H20BrClFN3O3/c23-13-1-10-19-18(11-13)21(30)28(17-8-2-14(24)3-9-17)22(31)27(19)12-20(29)26-16-6-4-15(25)5-7-16/h2-9,13,18-19H,1,10-12H2,(H,26,29)
InChIKeyMHXRRSUDXRMXDV-UHFFFAOYSA-N
XLogP4.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73374194
N-(4-chlorophenyl)-2-[(4S)-1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 92666411
N-(4-chlorophenyl)-2-[(4S)-1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 1303497
N-(4-chlorophenyl)-2-[(4R)-1-(4-fluorophenyl)-3-(2-methoxyethyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 42554438
N-benzyl-2-[3-(4-fluorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 78418497
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 3662990
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 7245382
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 7245380
2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 98203709
2-[1-(4-chlorophenyl)-3-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 17118493
N-(4-chlorophenyl)-2-[1-(4-fluorophenyl)-2,5-dioxo-3-(2-thiophen-2-ylethyl)imidazolidin-4-yl]acetamide
CID 4918768
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 73370475

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide (CID 73374199) is 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)N(c2ccc(Cl)cc2)C(=O)C2CC(Br)CCC21)Nc1ccc(F)cc1.
What is the InChIKey of 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is MHXRRSUDXRMXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN3O3/c23-13-1-10-19-18(11-13)21(30)28(17-8-2-14(24)3-9-17)22(31)27(19)12-20(29)26-16-6-4-15(25)5-7-16/h2-9,13,18-19H,1,10-12H2,(H,26,29).
What are the key properties of 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 508.78 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-(4-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 73374199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).