6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

C23H16BrClFN3O2 — CID 126287492

IUPAC6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1
InChIInChI=1S/C23H16BrClFN3O2/c1-14-28-21-7-5-17(24)11-20(21)23(30)29(14)27-12-16-10-18(25)6-8-22(16)31-13-15-3-2-4-19(26)9-15/h2-12H,13H2,1H3
InChIKeyKYWKEOHHZKFZQI-UHFFFAOYSA-N
MW500.76 g/mol
LogP5.72
Rot. Bonds5

About 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126287492) has the molecular formula C23H16BrClFN3O2 and a molecular weight of 500.76 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126287492
Molecular FormulaC23H16BrClFN3O2
Molecular Weight500.76 g/mol
Exact Mass499.01
IUPAC Name6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1
InChIInChI=1S/C23H16BrClFN3O2/c1-14-28-21-7-5-17(24)11-20(21)23(30)29(14)27-12-16-10-18(25)6-8-22(16)31-13-15-3-2-4-19(26)9-15/h2-12H,13H2,1H3
InChIKeyKYWKEOHHZKFZQI-UHFFFAOYSA-N
XLogP5.72
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405630
6-bromo-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126308669
6-bromo-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304154
6-bromo-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286380
3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126309927
6-bromo-3-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126288391
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126306976
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126307638
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297585
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326705
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126307124
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126294335

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126287492) is 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1.
What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is KYWKEOHHZKFZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClFN3O2/c1-14-28-21-7-5-17(24)11-20(21)23(30)29(14)27-12-16-10-18(25)6-8-22(16)31-13-15-3-2-4-19(26)9-15/h2-12H,13H2,1H3.
What are the key properties of 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 500.76 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126287492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).