5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one

C23H19BrCl2N2O3 — CID 22647922

IUPAC5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
SMILESCOc1ccc(CN2Cc3c(Br)cc(OC)cc3N(c3c(Cl)cccc3Cl)C2=O)cc1
InChIInChI=1S/C23H19BrCl2N2O3/c1-30-15-8-6-14(7-9-15)12-27-13-17-18(24)10-16(31-2)11-21(17)28(23(27)29)22-19(25)4-3-5-20(22)26/h3-11H,12-13H2,1-2H3
InChIKeyBZMRGZDNIKPMOO-UHFFFAOYSA-N
MW522.23 g/mol
LogP7.05
Rot. Bonds5

About 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one

5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one (PubChem CID 22647922) has the molecular formula C23H19BrCl2N2O3 and a molecular weight of 522.23 g/mol. Its IUPAC name is 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
PubChem CID22647922
Molecular FormulaC23H19BrCl2N2O3
Molecular Weight522.23 g/mol
Exact Mass520.00
IUPAC Name5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
SMILESCOc1ccc(CN2Cc3c(Br)cc(OC)cc3N(c3c(Cl)cccc3Cl)C2=O)cc1
InChIInChI=1S/C23H19BrCl2N2O3/c1-30-15-8-6-14(7-9-15)12-27-13-17-18(24)10-16(31-2)11-21(17)28(23(27)29)22-19(25)4-3-5-20(22)26/h3-11H,12-13H2,1-2H3
InChIKeyBZMRGZDNIKPMOO-UHFFFAOYSA-N
XLogP7.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
The IUPAC name of 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one (CID 22647922) is 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
The canonical SMILES for 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one is COc1ccc(CN2Cc3c(Br)cc(OC)cc3N(c3c(Cl)cccc3Cl)C2=O)cc1.
What is the InChIKey of 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
The InChIKey is BZMRGZDNIKPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl2N2O3/c1-30-15-8-6-14(7-9-15)12-27-13-17-18(24)10-16(31-2)11-21(17)28(23(27)29)22-19(25)4-3-5-20(22)26/h3-11H,12-13H2,1-2H3.
What are the key properties of 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one?
5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one has a molecular weight of 522.23 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,6-dichlorophenyl)-7-methoxy-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 22647922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).