(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

C29H31FN2O3 — CID 994439

IUPAC(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
SMILESCc1c(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)c(C)c1COc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c1-15-17(3)25(18(4)16(2)22(15)14-34-20-9-7-19(30)8-10-20)26-21(13-31)28(32)35-24-12-29(5,6)11-23(33)27(24)26/h7-10,26H,11-12,14,32H2,1-6H3/t26-/m0/s1
InChIKeyNIRVFHICRCVVHU-SANMLTNESA-N
MW474.58 g/mol
LogP6.09
Rot. Bonds4

About (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

(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 (PubChem CID 994439) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID994439
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(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
SMILESCc1c(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)c(C)c1COc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O3/c1-15-17(3)25(18(4)16(2)22(15)14-34-20-9-7-19(30)8-10-20)26-21(13-31)28(32)35-24-12-29(5,6)11-23(33)27(24)26/h7-10,26H,11-12,14,32H2,1-6H3/t26-/m0/s1
InChIKeyNIRVFHICRCVVHU-SANMLTNESA-N
XLogP6.09
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
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-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 3675236
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
2-amino-4-[3-(methoxymethyl)-2,4,6-trimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4160660
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
(4R)-2-amino-4-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 995247
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1087984
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(C)c(C)c1COc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is NIRVFHICRCVVHU-SANMLTNESA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-15-17(3)25(18(4)16(2)22(15)14-34-20-9-7-19(30)8-10-20)26-21(13-31)28(32)35-24-12-29(5,6)11-23(33)27(24)26/h7-10,26H,11-12,14,32H2,1-6H3/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.58 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 994439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).