2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide

C26H24FN3O4 — CID 3675236

IUPAC2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O4/c1-26(2)11-20(31)24-21(12-26)34-25(29)19(13-28)23(24)15-3-9-18(10-4-15)33-14-22(32)30-17-7-5-16(27)6-8-17/h3-10,23H,11-12,14,29H2,1-2H3,(H,30,32)
InChIKeyQLGMJXKCDYPWLO-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.29
Rot. Bonds5

About 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 3675236) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID3675236
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O4/c1-26(2)11-20(31)24-21(12-26)34-25(29)19(13-28)23(24)15-3-9-18(10-4-15)33-14-22(32)30-17-7-5-16(27)6-8-17/h3-10,23H,11-12,14,29H2,1-2H3,(H,30,32)
InChIKeyQLGMJXKCDYPWLO-UHFFFAOYSA-N
XLogP4.29
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 3889762
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1112664
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 4287199
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1113522
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 4602055
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 3116790
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 5022888
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4R)-2-amino-4-[4-[(4-fluorophenoxy)methyl]-2,3,5,6-tetramethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 994439

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide (CID 3675236) is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is QLGMJXKCDYPWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-26(2)11-20(31)24-21(12-26)34-25(29)19(13-28)23(24)15-3-9-18(10-4-15)33-14-22(32)30-17-7-5-16(27)6-8-17/h3-10,23H,11-12,14,29H2,1-2H3,(H,30,32).
What are the key properties of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 461.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3675236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).