4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H15FN2O2 — CID 5301821

IUPAC4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)C1c1cccc(F)c1
InChIInChI=1S/C20H15FN2O2/c21-14-6-3-5-13(11-14)18-15(12-22)20(23-9-1-2-10-23)25-17-8-4-7-16(24)19(17)18/h1-3,5-6,9-11,18H,4,7-8H2
InChIKeyMBHRGPNWNBVCLY-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.14
Rot. Bonds2

About 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile

4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 5301821) has the molecular formula C20H15FN2O2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID5301821
Molecular FormulaC20H15FN2O2
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)C1c1cccc(F)c1
InChIInChI=1S/C20H15FN2O2/c21-14-6-3-5-13(11-14)18-15(12-22)20(23-9-1-2-10-23)25-17-8-4-7-16(24)19(17)18/h1-3,5-6,9-11,18H,4,7-8H2
InChIKeyMBHRGPNWNBVCLY-UHFFFAOYSA-N
XLogP4.14
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 612574
2-Amino-4-(1-methyl-1H-pyrrol-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3757409
2-amino-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 604910
2-Amino-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839577
2-amino-7,7-dimethyl-4-(1-methylpyrrol-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3156327
2-amino-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 604935
2-amino-4-[1-(3-fluorobenzyl)-1H-indol-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3158938
2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3558397
2-amino-7-methyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2838753
2-amino-4-[5-(4-fluorophenyl)pyridin-3-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3156555
2-amino-4-[1-(2-fluorobenzyl)-1H-indol-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3158940
2-amino-4-[1-(4-fluorobenzyl)-1H-indol-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3158941

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 5301821) is 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)C1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is MBHRGPNWNBVCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O2/c21-14-6-3-5-13(11-14)18-15(12-22)20(23-9-1-2-10-23)25-17-8-4-7-16(24)19(17)18/h1-3,5-6,9-11,18H,4,7-8H2.
What are the key properties of 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 334.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 5301821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).