6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

C32H27BrN4O4 — CID 126324517

IUPAC6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C32H27BrN4O4/c33-25-14-15-28-27(18-25)32(38)36(31(35-28)23-8-2-1-3-9-23)34-19-21-13-16-30(29(17-21)37(39)40)41-20-24-11-6-10-22-7-4-5-12-26(22)24/h4-7,10-19,23H,1-3,8-9,20H2
InChIKeyVAGOGOOUVXULNW-UHFFFAOYSA-N
MW611.50 g/mol
LogP7.73
Rot. Bonds7

About 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126324517) has the molecular formula C32H27BrN4O4 and a molecular weight of 611.50 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126324517
Molecular FormulaC32H27BrN4O4
Molecular Weight611.50 g/mol
Exact Mass610.12
IUPAC Name6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C32H27BrN4O4/c33-25-14-15-28-27(18-25)32(38)36(31(35-28)23-8-2-1-3-9-23)34-19-21-13-16-30(29(17-21)37(39)40)41-20-24-11-6-10-22-7-4-5-12-26(22)24/h4-7,10-19,23H,1-3,8-9,20H2
InChIKeyVAGOGOOUVXULNW-UHFFFAOYSA-N
XLogP7.73
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 57.73
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-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318791
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126328049
3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311235
2-cyclohexyl-3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126304761
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126295664
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126303015
6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337021
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126317967
6-bromo-2-cyclohexyl-3-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316899
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126320074
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 126323651

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126324517) is 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is VAGOGOOUVXULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O4/c33-25-14-15-28-27(18-25)32(38)36(31(35-28)23-8-2-1-3-9-23)34-19-21-13-16-30(29(17-21)37(39)40)41-20-24-11-6-10-22-7-4-5-12-26(22)24/h4-7,10-19,23H,1-3,8-9,20H2.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 611.50 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).