6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H21Br3FN3O3 — CID 126298385

IUPAC6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H21Br3FN3O3/c1-14(2)25-32-20-9-6-17(27)11-19(20)26(34)33(25)31-12-16-10-21(35-3)24(23(29)22(16)28)36-13-15-4-7-18(30)8-5-15/h4-12,14H,13H2,1-3H3
InChIKeyDDHIFOBJQNKONC-UHFFFAOYSA-N
MW682.18 g/mol
LogP7.42
Rot. Bonds7

About 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126298385) has the molecular formula C26H21Br3FN3O3 and a molecular weight of 682.18 g/mol. Its IUPAC name is 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126298385
Molecular FormulaC26H21Br3FN3O3
Molecular Weight682.18 g/mol
Exact Mass678.91
IUPAC Name6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H21Br3FN3O3/c1-14(2)25-32-20-9-6-17(27)11-19(20)26(34)33(25)31-12-16-10-21(35-3)24(23(29)22(16)28)36-13-15-4-7-18(30)8-5-15/h4-12,14H,13H2,1-3H3
InChIKeyDDHIFOBJQNKONC-UHFFFAOYSA-N
XLogP7.42
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.18
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126296633
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126311520
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328530
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297307
3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407831
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126327579
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126303233
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
6-bromo-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126301634
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126295480
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126325834
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310819

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126298385) is 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is DDHIFOBJQNKONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br3FN3O3/c1-14(2)25-32-20-9-6-17(27)11-19(20)26(34)33(25)31-12-16-10-21(35-3)24(23(29)22(16)28)36-13-15-4-7-18(30)8-5-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 682.18 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126298385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).