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

C28H23BrClFN4O4 — CID 126320074

IUPAC6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C28H23BrClFN4O4/c29-20-10-11-24-22(13-20)28(36)34(27(33-24)17-6-2-1-3-7-17)32-15-19-12-21(30)14-25(35(37)38)26(19)39-16-18-8-4-5-9-23(18)31/h4-5,8-15,17H,1-3,6-7,16H2
InChIKeyPVVHLNPXBBXHGG-UHFFFAOYSA-N
MW613.87 g/mol
LogP7.37
Rot. Bonds7

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

6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126320074) has the molecular formula C28H23BrClFN4O4 and a molecular weight of 613.87 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126320074
Molecular FormulaC28H23BrClFN4O4
Molecular Weight613.87 g/mol
Exact Mass612.06
IUPAC Name6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F
InChIInChI=1S/C28H23BrClFN4O4/c29-20-10-11-24-22(13-20)28(36)34(27(33-24)17-6-2-1-3-7-17)32-15-19-12-21(30)14-25(35(37)38)26(19)39-16-18-8-4-5-9-23(18)31/h4-5,8-15,17H,1-3,6-7,16H2
InChIKeyPVVHLNPXBBXHGG-UHFFFAOYSA-N
XLogP7.37
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.87
LogP ≤ 57.37
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'}

Analyze 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338446
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331737
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326526
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326148
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile
CID 126329852
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126285070
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126317967
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126332124
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126320268
6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329487
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
3-[[5-chloro-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301440

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126320074) is 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1F.
What is the InChIKey of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is PVVHLNPXBBXHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClFN4O4/c29-20-10-11-24-22(13-20)28(36)34(27(33-24)17-6-2-1-3-7-17)32-15-19-12-21(30)14-25(35(37)38)26(19)39-16-18-8-4-5-9-23(18)31/h4-5,8-15,17H,1-3,6-7,16H2.
What are the key properties of 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 613.87 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126320074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).