(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C23H19FN2O3 — CID 1212406

IUPAC(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C23H19FN2O3/c1-28-15-8-6-13(7-9-15)14-10-19(27)22-20(11-14)29-23(26)17(12-25)21(22)16-4-2-3-5-18(16)24/h2-9,14,21H,10-11,26H2,1H3/t14-,21-/m1/s1
InChIKeyCJSYUNISXWSYQL-SPLOXXLWSA-N
MW390.41 g/mol
LogP4.04
Rot. Bonds3

About (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1212406) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1212406
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@H]3c2ccccc2F)cc1
InChIInChI=1S/C23H19FN2O3/c1-28-15-8-6-13(7-9-15)14-10-19(27)22-20(11-14)29-23(26)17(12-25)21(22)16-4-2-3-5-18(16)24/h2-9,14,21H,10-11,26H2,1H3/t14-,21-/m1/s1
InChIKeyCJSYUNISXWSYQL-SPLOXXLWSA-N
XLogP4.04
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838856
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
(4R,7R)-2-amino-4-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1212403
(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068180
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839557
(4R,7S)-2-amino-5-oxo-7-phenyl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1377775
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
2-amino-4-(2-bromophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3465174
(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1088001
(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1003005
(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068132

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1212406) is (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc([C@@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@H]3c2ccccc2F)cc1.
What is the InChIKey of (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CJSYUNISXWSYQL-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H19FN2O3/c1-28-15-8-6-13(7-9-15)14-10-19(27)22-20(11-14)29-23(26)17(12-25)21(22)16-4-2-3-5-18(16)24/h2-9,14,21H,10-11,26H2,1H3/t14-,21-/m1/s1.
What are the key properties of (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 390.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1212406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).