6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one

C23H16BrFN4O4 — CID 126293138

IUPAC6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C23H16BrFN4O4/c1-14-27-20-10-9-17(24)11-18(20)23(30)28(14)26-12-15-6-4-8-21(29(31)32)22(15)33-13-16-5-2-3-7-19(16)25/h2-12H,13H2,1H3
InChIKeyXRGPTJXAWIMZDO-UHFFFAOYSA-N
MW511.31 g/mol
LogP4.98
Rot. Bonds6

About 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126293138) has the molecular formula C23H16BrFN4O4 and a molecular weight of 511.31 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126293138
Molecular FormulaC23H16BrFN4O4
Molecular Weight511.31 g/mol
Exact Mass510.03
IUPAC Name6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C23H16BrFN4O4/c1-14-27-20-10-9-17(24)11-18(20)23(30)28(14)26-12-15-6-4-8-21(29(31)32)22(15)33-13-16-5-2-3-7-19(16)25/h2-12H,13H2,1H3
InChIKeyXRGPTJXAWIMZDO-UHFFFAOYSA-N
XLogP4.98
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126290615
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126291728
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126289076
(2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126297125
6-bromo-3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330628
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126285070
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302577
6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126311744
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282642

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126293138) is 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1F.
What is the InChIKey of 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is XRGPTJXAWIMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O4/c1-14-27-20-10-9-17(24)11-18(20)23(30)28(14)26-12-15-6-4-8-21(29(31)32)22(15)33-13-16-5-2-3-7-19(16)25/h2-12H,13H2,1H3.
What are the key properties of 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 511.31 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126293138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).