2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C25H27FN4O — CID 126310744

IUPAC2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C25H27FN4O/c26-21-16-18(12-13-23(21)29-14-6-7-15-29)17-27-30-24(19-8-2-1-3-9-19)28-22-11-5-4-10-20(22)25(30)31/h4-5,10-13,16-17,19H,1-3,6-9,14-15H2
InChIKeyLTGFEJRRLRXYCB-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.07
Rot. Bonds4

About 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126310744) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
PubChem CID126310744
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C25H27FN4O/c26-21-16-18(12-13-23(21)29-14-6-7-15-29)17-27-30-24(19-8-2-1-3-9-19)28-22-11-5-4-10-20(22)25(30)31/h4-5,10-13,16-17,19H,1-3,6-9,14-15H2
InChIKeyLTGFEJRRLRXYCB-UHFFFAOYSA-N
XLogP5.07
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.07
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

2-cyclohexyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126292118
2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126289240
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126309535
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126289077
3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306739
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126295664
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126308878
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126309942
2-cyclohexyl-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126290795

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126310744) is 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is LTGFEJRRLRXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c26-21-16-18(12-13-23(21)29-14-6-7-15-29)17-27-30-24(19-8-2-1-3-9-19)28-22-11-5-4-10-20(22)25(30)31/h4-5,10-13,16-17,19H,1-3,6-9,14-15H2.
What are the key properties of 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).