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

C16H12F2N2O2 — CID 51688499

IUPAC(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(F)cccc1F
InChIInChI=1S/C16H12F2N2O2/c17-9-3-1-4-10(18)14(9)13-8(7-19)16(20)22-12-6-2-5-11(21)15(12)13/h1,3-4,13H,2,5-6,20H2/t13-/m1/s1
InChIKeyADKATXHYLMKAAM-CYBMUJFWSA-N
MW302.28 g/mol
LogP2.78
Rot. Bonds1

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

(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 51688499) has the molecular formula C16H12F2N2O2 and a molecular weight of 302.28 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID51688499
Molecular FormulaC16H12F2N2O2
Molecular Weight302.28 g/mol
Exact Mass302.09
IUPAC Name(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(F)cccc1F
InChIInChI=1S/C16H12F2N2O2/c17-9-3-1-4-10(18)14(9)13-8(7-19)16(20)22-12-6-2-5-11(21)15(12)13/h1,3-4,13H,2,5-6,20H2/t13-/m1/s1
InChIKeyADKATXHYLMKAAM-CYBMUJFWSA-N
XLogP2.78
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317040
(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 919041
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1086437
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
(4R)-2-amino-4-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133929

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 51688499) is (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(F)cccc1F.
What is the InChIKey of (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is ADKATXHYLMKAAM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12F2N2O2/c17-9-3-1-4-10(18)14(9)13-8(7-19)16(20)22-12-6-2-5-11(21)15(12)13/h1,3-4,13H,2,5-6,20H2/t13-/m1/s1.
What are the key properties of (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 302.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 51688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).