3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one

C26H17BrN6O2 — CID 159989745

IUPAC3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
SMILESC#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.Nc1nc2ccc3ccc(Br)cc3c2c(=O)[nH]1
InChIInChI=1S/C14H9N3O.C12H8BrN3O/c1-2-8-3-4-9-5-6-11-12(10(9)7-8)13(18)17-14(15)16-11;13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3-7H,(H3,15,16,17,18);1-5H,(H3,14,15,16,17)
InChIKeyOGUKFPMTJAFGQI-UHFFFAOYSA-N
MW525.37 g/mol
LogP4.06
Rot. Bonds

About 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one

3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one (PubChem CID 159989745) has the molecular formula C26H17BrN6O2 and a molecular weight of 525.37 g/mol. Its IUPAC name is 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
PubChem CID159989745
Molecular FormulaC26H17BrN6O2
Molecular Weight525.37 g/mol
Exact Mass524.06
IUPAC Name3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
SMILESC#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.Nc1nc2ccc3ccc(Br)cc3c2c(=O)[nH]1
InChIInChI=1S/C14H9N3O.C12H8BrN3O/c1-2-8-3-4-9-5-6-11-12(10(9)7-8)13(18)17-14(15)16-11;13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3-7H,(H3,15,16,17,18);1-5H,(H3,14,15,16,17)
InChIKeyOGUKFPMTJAFGQI-UHFFFAOYSA-N
XLogP4.06
TPSA143.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-ethynyl-3H-quinazolin-4-one
CID 163214057
3-amino-9-ethoxy-2H-benzo[f]quinazolin-1-one
CID 135838153
3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
CID 135838219
2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate
CID 137314152
9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one
CID 135838229
2-amino-7-fluoro-3H-quinazolin-4-one;vanadium
CID 160605565
4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzonitrile
CID 135566933
2-amino-5-(4-bromophenyl)-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137300511
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
9-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375439
2-amino-6-methyl-5-pyridin-4-yl-3H-quinazolin-4-one;dihydrochloride
CID 162327470
6-bromophenanthren-3-amine
CID 163359562

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one (CID 159989745) is 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one is C#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1.Nc1nc2ccc3ccc(Br)cc3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
The InChIKey is OGUKFPMTJAFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O.C12H8BrN3O/c1-2-8-3-4-9-5-6-11-12(10(9)7-8)13(18)17-14(15)16-11;13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1,3-7H,(H3,15,16,17,18);1-5H,(H3,14,15,16,17).
What are the key properties of 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one?
3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one has a molecular weight of 525.37 g/mol, XLogP of 4.06, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 159989745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).