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

C22H17FN2O2 — CID 1035913

IUPAC(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H17FN2O2/c23-16-8-4-7-14(9-16)20-17(12-24)22(25)27-19-11-15(10-18(26)21(19)20)13-5-2-1-3-6-13/h1-9,15,20H,10-11,25H2/t15-,20+/m1/s1
InChIKeyDFLZIQUVHBAGSM-QRWLVFNGSA-N
MW360.39 g/mol
LogP4.03
Rot. Bonds2

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

(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1035913) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1035913
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H17FN2O2/c23-16-8-4-7-14(9-16)20-17(12-24)22(25)27-19-11-15(10-18(26)21(19)20)13-5-2-1-3-6-13/h1-9,15,20H,10-11,25H2/t15-,20+/m1/s1
InChIKeyDFLZIQUVHBAGSM-QRWLVFNGSA-N
XLogP4.03
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838856
2-amino-7-(3-chlorophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3402425
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
(4R,7S)-2-amino-7-(4-fluorophenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1421339
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068093
(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-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 701196
(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068132
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1035913) is (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is DFLZIQUVHBAGSM-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H17FN2O2/c23-16-8-4-7-14(9-16)20-17(12-24)22(25)27-19-11-15(10-18(26)21(19)20)13-5-2-1-3-6-13/h1-9,15,20H,10-11,25H2/t15-,20+/m1/s1.
What are the key properties of (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 360.39 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1035913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).