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

C22H17FN2O3 — CID 1086437

IUPAC(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C22H17FN2O3/c23-16-10-9-13(11-19(16)27-14-5-2-1-3-6-14)20-15(12-24)22(25)28-18-8-4-7-17(26)21(18)20/h1-3,5-6,9-11,20H,4,7-8,25H2/t20-/m0/s1
InChIKeyRSYVNKVQMIZYRM-FQEVSTJZSA-N
MW376.39 g/mol
LogP4.43
Rot. Bonds3

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

(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1086437) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1086437
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C22H17FN2O3/c23-16-10-9-13(11-19(16)27-14-5-2-1-3-6-14)20-15(12-24)22(25)28-18-8-4-7-17(26)21(18)20/h1-3,5-6,9-11,20H,4,7-8,25H2/t20-/m0/s1
InChIKeyRSYVNKVQMIZYRM-FQEVSTJZSA-N
XLogP4.43
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317040
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4R)-2-amino-4-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133929
2-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2946085

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1086437) is (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is RSYVNKVQMIZYRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17FN2O3/c23-16-10-9-13(11-19(16)27-14-5-2-1-3-6-14)20-15(12-24)22(25)28-18-8-4-7-17(26)21(18)20/h1-3,5-6,9-11,20H,4,7-8,25H2/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 376.39 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1086437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).