3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C30H29BrFN3O3 — CID 126294056

IUPAC3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C30H29BrFN3O3/c1-2-37-27-17-20(16-24(31)28(27)38-19-22-12-6-8-14-25(22)32)18-33-35-29(21-10-4-3-5-11-21)34-26-15-9-7-13-23(26)30(35)36/h6-9,12-18,21H,2-5,10-11,19H2,1H3
InChIKeyAMVPGWQDOZUSIS-UHFFFAOYSA-N
MW578.48 g/mol
LogP7.21
Rot. Bonds8

About 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126294056) has the molecular formula C30H29BrFN3O3 and a molecular weight of 578.48 g/mol. Its IUPAC name is 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126294056
Molecular FormulaC30H29BrFN3O3
Molecular Weight578.48 g/mol
Exact Mass577.14
IUPAC Name3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C30H29BrFN3O3/c1-2-37-27-17-20(16-24(31)28(27)38-19-22-12-6-8-14-25(22)32)18-33-35-29(21-10-4-3-5-11-21)34-26-15-9-7-13-23(26)30(35)36/h6-9,12-18,21H,2-5,10-11,19H2,1H3
InChIKeyAMVPGWQDOZUSIS-UHFFFAOYSA-N
XLogP7.21
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 57.21
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-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126315943
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126303236
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126291843
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311235
6-bromo-2-cyclohexyl-3-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316899
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338446
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126294056) is 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is AMVPGWQDOZUSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrFN3O3/c1-2-37-27-17-20(16-24(31)28(27)38-19-22-12-6-8-14-25(22)32)18-33-35-29(21-10-4-3-5-11-21)34-26-15-9-7-13-23(26)30(35)36/h6-9,12-18,21H,2-5,10-11,19H2,1H3.
What are the key properties of 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 578.48 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126294056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).