N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide

C27H33FN2O3 — CID 150350051

IUPACN-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCCCCCCNc1cc(C)cc2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12
InChIInChI=1S/C27H33FN2O3/c1-6-7-8-9-12-29-21-13-17(2)14-24-25(21)22(31)16-23(33-24)18-10-11-20(19(28)15-18)30-26(32)27(3,4)5/h10-11,13-16,29H,6-9,12H2,1-5H3,(H,30,32)
InChIKeyGTNXOONRJBHKQI-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.88
Rot. Bonds8

About N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide

N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 150350051) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID150350051
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC NameN-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCCCCCCNc1cc(C)cc2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12
InChIInChI=1S/C27H33FN2O3/c1-6-7-8-9-12-29-21-13-17(2)14-24-25(21)22(31)16-23(33-24)18-10-11-20(19(28)15-18)30-26(32)27(3,4)5/h10-11,13-16,29H,6-9,12H2,1-5H3,(H,30,32)
InChIKeyGTNXOONRJBHKQI-UHFFFAOYSA-N
XLogP6.88
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(4-chlorobutylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434948
N-[4-[5-(3-chloropropylamino)-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434997
ethyl 4-[[2-[4-(2,2-dimethylpropanoylamino)-3-fluorophenyl]-6,8-difluoro-4-oxochromen-5-yl]amino]butanoate
CID 19435006
N-[4-[5-[3-(diethylamino)propylamino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434841
N-[4-(5-amino-6,8-difluoro-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434934
N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434995
2-[4-(3-azidopropylamino)-3-fluorophenyl]-6,8-difluoro-5-(pentylamino)chromen-4-one
CID 19434914
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hexylamino)chromen-4-one
CID 15347012
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(heptylamino)-7-methylchromen-4-one
CID 19434842
N-[4-[7-(dimethylamino)-5-[2,2-dimethylpropanoyl(methyl)amino]-6,8-difluoro-4-oxochromen-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 19434789
N-[4-[5-(2,2-dimethylpropanoylamino)-6,8-difluoro-7-methyl-4-oxochromen-2-yl]-2-ethylphenyl]-2,2-dimethylpropanamide
CID 19434867
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide (CID 150350051) is N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide is CCCCCCNc1cc(C)cc2oc(-c3ccc(NC(=O)C(C)(C)C)c(F)c3)cc(=O)c12.
What is the InChIKey of N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is GTNXOONRJBHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-6-7-8-9-12-29-21-13-17(2)14-24-25(21)22(31)16-23(33-24)18-10-11-20(19(28)15-18)30-26(32)27(3,4)5/h10-11,13-16,29H,6-9,12H2,1-5H3,(H,30,32).
What are the key properties of N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide?
N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 452.57 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[5-(hexylamino)-7-methyl-4-oxochromen-2-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 150350051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).