(4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H14F2N2O3 — CID 1044334

IUPAC(4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C20H14F2N2O3/c21-11-3-4-12(14(22)8-11)18-13(9-23)20(24)27-17-7-10(6-15(25)19(17)18)16-2-1-5-26-16/h1-5,8,10,18H,6-7,24H2/t10-,18-/m1/s1
InChIKeyOHJYOFIZSVREOV-MLCYQJTMSA-N
MW368.34 g/mol
LogP3.77
Rot. Bonds2

About (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1044334) has the molecular formula C20H14F2N2O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1044334
Molecular FormulaC20H14F2N2O3
Molecular Weight368.34 g/mol
Exact Mass368.10
IUPAC Name(4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C20H14F2N2O3/c21-11-3-4-12(14(22)8-11)18-13(9-23)20(24)27-17-7-10(6-15(25)19(17)18)16-2-1-5-26-16/h1-5,8,10,18H,6-7,24H2/t10-,18-/m1/s1
InChIKeyOHJYOFIZSVREOV-MLCYQJTMSA-N
XLogP3.77
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,7S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1044320
2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838856
(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
(4R,7S)-2-amino-4-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1212406
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
(4R,7S)-2-amino-7-(4-fluorophenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1421339
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
2-amino-7-(3-chlorophenyl)-4-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3744828
2-amino-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3381822
2-amino-4-(2-bromophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3465174
(4R,7R)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068013

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1044334) is (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is OHJYOFIZSVREOV-MLCYQJTMSA-N. The full InChI is InChI=1S/C20H14F2N2O3/c21-11-3-4-12(14(22)8-11)18-13(9-23)20(24)27-17-7-10(6-15(25)19(17)18)16-2-1-5-26-16/h1-5,8,10,18H,6-7,24H2/t10-,18-/m1/s1.
What are the key properties of (4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R,7S)-2-amino-4-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 368.34 g/mol, XLogP of 3.77, 2 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-(2,4-difluorophenyl)-7-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1044334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).