10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one

C22H14BrN3O — CID 164913475

IUPAC10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one
SMILESCc1ccc(-c2nc3ccccc3c3nc4ccc(Br)cc4c(=O)n23)cc1
InChIInChI=1S/C22H14BrN3O/c1-13-6-8-14(9-7-13)20-24-18-5-3-2-4-16(18)21-25-19-11-10-15(23)12-17(19)22(27)26(20)21/h2-12H,1H3
InChIKeyZFVXRQJAODYJMN-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.13
Rot. Bonds1

About 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one

10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one (PubChem CID 164913475) has the molecular formula C22H14BrN3O and a molecular weight of 416.28 g/mol. Its IUPAC name is 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one.

Molecular Properties

Compound Name10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one
PubChem CID164913475
Molecular FormulaC22H14BrN3O
Molecular Weight416.28 g/mol
Exact Mass415.03
IUPAC Name10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one
SMILESCc1ccc(-c2nc3ccccc3c3nc4ccc(Br)cc4c(=O)n23)cc1
InChIInChI=1S/C22H14BrN3O/c1-13-6-8-14(9-7-13)20-24-18-5-3-2-4-16(18)21-25-19-11-10-15(23)12-17(19)22(27)26(20)21/h2-12H,1H3
InChIKeyZFVXRQJAODYJMN-UHFFFAOYSA-N
XLogP5.13
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
4-bromo-9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2(7),3,5,9,11,13-heptaene
CID 122427027
10-bromo-6-phenyl-1,8-naphthyridino[2,1-b]quinazolin-12-one
CID 11729101
3-amino-2-(4-bromophenyl)quinazolin-4-one
CID 3604136
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
2-bromo-8-methylpyrido[2,1-b]quinazolin-11-one
CID 12562121
6-(4-methoxyphenyl)benzimidazolo[1,2-c]quinazoline
CID 12826322
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
[4-bromo-2-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126151305
3-(3-hydroxyphenyl)-2-(4-methylphenyl)quinazolin-4-one
CID 717898
6-[4-(10-methylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 143486488
[2,4-dibromo-6-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126141252

Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one?
The IUPAC name of 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one (CID 164913475) is 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one.
What is the SMILES notation for 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one?
The canonical SMILES for 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one is Cc1ccc(-c2nc3ccccc3c3nc4ccc(Br)cc4c(=O)n23)cc1.
What is the InChIKey of 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one?
The InChIKey is ZFVXRQJAODYJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O/c1-13-6-8-14(9-7-13)20-24-18-5-3-2-4-16(18)21-25-19-11-10-15(23)12-17(19)22(27)26(20)21/h2-12H,1H3.
What are the key properties of 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one?
10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one has a molecular weight of 416.28 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(4-methylphenyl)quinazolino[4,3-b]quinazolin-8-one is sourced from PubChem (CID 164913475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).