6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C23H22BrClN2O4 — CID 73374194

IUPAC6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOc1ccc(C(=O)CN2C(=O)N(c3ccc(Cl)cc3)C(=O)C3CC(Br)CCC32)cc1
InChIInChI=1S/C23H22BrClN2O4/c1-31-18-9-2-14(3-10-18)21(28)13-26-20-11-4-15(24)12-19(20)22(29)27(23(26)30)17-7-5-16(25)6-8-17/h2-3,5-10,15,19-20H,4,11-13H2,1H3
InChIKeySPWMAJAIMWBGRX-UHFFFAOYSA-N
MW505.80 g/mol
LogP4.93
Rot. Bonds5

About 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 73374194) has the molecular formula C23H22BrClN2O4 and a molecular weight of 505.80 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID73374194
Molecular FormulaC23H22BrClN2O4
Molecular Weight505.80 g/mol
Exact Mass504.05
IUPAC Name6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOc1ccc(C(=O)CN2C(=O)N(c3ccc(Cl)cc3)C(=O)C3CC(Br)CCC32)cc1
InChIInChI=1S/C23H22BrClN2O4/c1-31-18-9-2-14(3-10-18)21(28)13-26-20-11-4-15(24)12-19(20)22(29)27(23(26)30)17-7-5-16(25)6-8-17/h2-3,5-10,15,19-20H,4,11-13H2,1H3
InChIKeySPWMAJAIMWBGRX-UHFFFAOYSA-N
XLogP4.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.80
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 73374194) is 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is COc1ccc(C(=O)CN2C(=O)N(c3ccc(Cl)cc3)C(=O)C3CC(Br)CCC32)cc1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is SPWMAJAIMWBGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O4/c1-31-18-9-2-14(3-10-18)21(28)13-26-20-11-4-15(24)12-19(20)22(29)27(23(26)30)17-7-5-16(25)6-8-17/h2-3,5-10,15,19-20H,4,11-13H2,1H3.
What are the key properties of 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 505.80 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 73374194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).