(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile

C21H14N2O5 — CID 1258765

IUPAC(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2oc3ccccc3c(=O)c2[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H14N2O5/c22-10-13-17(11-5-6-15-16(9-11)26-8-7-25-15)18-19(24)12-3-1-2-4-14(12)27-21(18)28-20(13)23/h1-6,9,17H,7-8,23H2/t17-/m0/s1
InChIKeyUCDLGUVOEHUQTF-KRWDZBQOSA-N
MW374.35 g/mol
LogP2.78
Rot. Bonds1

About (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile

(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile (PubChem CID 1258765) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
PubChem CID1258765
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2oc3ccccc3c(=O)c2[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H14N2O5/c22-10-13-17(11-5-6-15-16(9-11)26-8-7-25-15)18-19(24)12-3-1-2-4-14(12)27-21(18)28-20(13)23/h1-6,9,17H,7-8,23H2/t17-/m0/s1
InChIKeyUCDLGUVOEHUQTF-KRWDZBQOSA-N
XLogP2.78
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 4060700
(4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1261430
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 722148
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5296039
(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1261478
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione
CID 100831307
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile (CID 1258765) is (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile is N#CC1=C(N)Oc2oc3ccccc3c(=O)c2[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile?
The InChIKey is UCDLGUVOEHUQTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H14N2O5/c22-10-13-17(11-5-6-15-16(9-11)26-8-7-25-15)18-19(24)12-3-1-2-4-14(12)27-21(18)28-20(13)23/h1-6,9,17H,7-8,23H2/t17-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile?
(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile has a molecular weight of 374.35 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile is sourced from PubChem (CID 1258765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).