(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

C23H18F2N2O — CID 1215598

IUPAC(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC/C2=C\c2cccc(F)c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H18F2N2O/c24-17-7-1-4-14(11-17)10-16-6-3-9-19-21(15-5-2-8-18(25)12-15)20(13-26)23(27)28-22(16)19/h1-2,4-5,7-8,10-12,21H,3,6,9,27H2/b16-10+/t21-/m1/s1
InChIKeyQPGNCYVEKXRXQZ-IGEMGIOYSA-N
MW376.41 g/mol
LogP5.29
Rot. Bonds2

About (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 1215598) has the molecular formula C23H18F2N2O and a molecular weight of 376.41 g/mol. Its IUPAC name is (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID1215598
Molecular FormulaC23H18F2N2O
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC/C2=C\c2cccc(F)c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H18F2N2O/c24-17-7-1-4-14(11-17)10-16-6-3-9-19-21(15-5-2-8-18(25)12-15)20(13-26)23(27)28-22(16)19/h1-2,4-5,7-8,10-12,21H,3,6,9,27H2/b16-10+/t21-/m1/s1
InChIKeyQPGNCYVEKXRXQZ-IGEMGIOYSA-N
XLogP5.29
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5285863
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035655
(8E)-2-amino-6-ethyl-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6274821
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(8E)-2-amino-6-ethyl-4-(3-methylphenyl)-8-[(3-methylphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6300018
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5119598
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512

Frequently Asked Questions

What is the IUPAC name of (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 1215598) is (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCC/C2=C\c2cccc(F)c2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is QPGNCYVEKXRXQZ-IGEMGIOYSA-N. The full InChI is InChI=1S/C23H18F2N2O/c24-17-7-1-4-14(11-17)10-16-6-3-9-19-21(15-5-2-8-18(25)12-15)20(13-26)23(27)28-22(16)19/h1-2,4-5,7-8,10-12,21H,3,6,9,27H2/b16-10+/t21-/m1/s1.
What are the key properties of (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 376.41 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).