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

C23H19FN2O3 — CID 1317040

IUPAC(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C23H19FN2O3/c24-18-5-2-1-4-15(18)13-28-16-10-8-14(9-11-16)21-17(12-25)23(26)29-20-7-3-6-19(27)22(20)21/h1-2,4-5,8-11,21H,3,6-7,13,26H2/t21-/m0/s1
InChIKeyQICLXMCLTCWKHH-NRFANRHFSA-N
MW390.41 g/mol
LogP4.22
Rot. Bonds4

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

(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1317040) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1317040
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C23H19FN2O3/c24-18-5-2-1-4-15(18)13-28-16-10-8-14(9-11-16)21-17(12-25)23(26)29-20-7-3-6-19(27)22(20)21/h1-2,4-5,8-11,21H,3,6-7,13,26H2/t21-/m0/s1
InChIKeyQICLXMCLTCWKHH-NRFANRHFSA-N
XLogP4.22
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1317041
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
(4R)-2-amino-4-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133929
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(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
(4R)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132954
(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312786
(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
(4S)-2-amino-4-(4-fluoro-3-phenoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1086437
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1317040) is (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is QICLXMCLTCWKHH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19FN2O3/c24-18-5-2-1-4-15(18)13-28-16-10-8-14(9-11-16)21-17(12-25)23(26)29-20-7-3-6-19(27)22(20)21/h1-2,4-5,8-11,21H,3,6-7,13,26H2/t21-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 390.41 g/mol, XLogP of 4.22, 4 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-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1317040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).