4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile

C25H17FN3O3+ — CID 91898796

IUPAC4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)oc3ccccc23)C(c2cc[n+](Cc3cccc(F)c3)cc2)C1C#N
InChIInChI=1S/C25H17FN3O3/c26-17-5-3-4-15(12-17)14-29-10-8-16(9-11-29)21-19(13-27)24(28)32-23-18-6-1-2-7-20(18)31-25(30)22(21)23/h1-12,19,21,28H,14H2/q+1/b28-24-
InChIKeyQGLOYLLBMWQQAJ-COOPMVRXSA-N
MW426.43 g/mol
LogP3.91
Rot. Bonds3

About 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile

4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 91898796) has the molecular formula C25H17FN3O3+ and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
PubChem CID91898796
Molecular FormulaC25H17FN3O3+
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(c(=O)oc3ccccc23)C(c2cc[n+](Cc3cccc(F)c3)cc2)C1C#N
InChIInChI=1S/C25H17FN3O3/c26-17-5-3-4-15(12-17)14-29-10-8-16(9-11-29)21-19(13-27)24(28)32-23-18-6-1-2-7-20(18)31-25(30)22(21)23/h1-12,19,21,28H,14H2/q+1/b28-24-
InChIKeyQGLOYLLBMWQQAJ-COOPMVRXSA-N
XLogP3.91
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-4-[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 91898797
2-amino-4-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 72707681
(2S,3S)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carbonitrile
CID 102451654
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 171662596
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile (CID 91898796) is 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile is [H]/N=C1\Oc2c(c(=O)oc3ccccc23)C(c2cc[n+](Cc3cccc(F)c3)cc2)C1C#N.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is QGLOYLLBMWQQAJ-COOPMVRXSA-N. The full InChI is InChI=1S/C25H17FN3O3/c26-17-5-3-4-15(12-17)14-29-10-8-16(9-11-29)21-19(13-27)24(28)32-23-18-6-1-2-7-20(18)31-25(30)22(21)23/h1-12,19,21,28H,14H2/q+1/b28-24-.
What are the key properties of 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile?
4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 426.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 91898796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).