(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C19H11FN2O3 — CID 680068

IUPAC(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2/t15-/m0/s1
InChIKeyIYVVHOGHQZNQAU-HNNXBMFYSA-N
MW334.31 g/mol
LogP3.15
Rot. Bonds1

About (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 680068) has the molecular formula C19H11FN2O3 and a molecular weight of 334.31 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID680068
Molecular FormulaC19H11FN2O3
Molecular Weight334.31 g/mol
Exact Mass334.08
IUPAC Name(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2/t15-/m0/s1
InChIKeyIYVVHOGHQZNQAU-HNNXBMFYSA-N
XLogP3.15
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 171662596
2-amino-5-oxo-4-[4-(1H-pyrazol-4-yl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491826
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 4060700
2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 23856591

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 680068) is (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is IYVVHOGHQZNQAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 334.31 g/mol, XLogP of 3.15, 1 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-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 680068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).