1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C28H20FN3O2 — CID 3700756

IUPAC1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc(C2C(C(=O)c3ccc(F)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1
InChIInChI=1S/C28H20FN3O2/c1-34-22-13-8-19(9-14-22)25-26(27(33)20-6-11-21(29)12-7-20)32-23-5-3-2-4-18(23)10-15-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3
InChIKeyYIGFLYRWYSANKM-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.12
Rot. Bonds4

About 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3700756) has the molecular formula C28H20FN3O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID3700756
Molecular FormulaC28H20FN3O2
Molecular Weight449.49 g/mol
Exact Mass449.15
IUPAC Name1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc(C2C(C(=O)c3ccc(F)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1
InChIInChI=1S/C28H20FN3O2/c1-34-22-13-8-19(9-14-22)25-26(27(33)20-6-11-21(29)12-7-20)32-23-5-3-2-4-18(23)10-15-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3
InChIKeyYIGFLYRWYSANKM-UHFFFAOYSA-N
XLogP5.12
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 18531657
(1S,2R,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 93009673
(1R,2R,3aS)-2-(3,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 23849710
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479
2-(3,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4175500
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3700756) is 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccc(C2C(C(=O)c3ccc(F)cc3)N3c4ccccc4C=CC3C2(C#N)C#N)cc1.
What is the InChIKey of 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is YIGFLYRWYSANKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O2/c1-34-22-13-8-19(9-14-22)25-26(27(33)20-6-11-21(29)12-7-20)32-23-5-3-2-4-18(23)10-15-24(32)28(25,16-30)17-31/h2-15,24-26H,1H3.
What are the key properties of 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 449.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3700756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).