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

C29H22FN3O3 — CID 18531657

IUPAC(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC
InChIInChI=1S/C29H22FN3O3/c1-35-23-13-9-20(15-24(23)36-2)26-27(28(34)19-7-11-21(30)12-8-19)33-22-6-4-3-5-18(22)10-14-25(33)29(26,16-31)17-32/h3-15,25-27H,1-2H3/t25-,26-,27+/m1/s1
InChIKeyNOTJEGZQIYXTCQ-PFBJBMPXSA-N
MW479.51 g/mol
LogP5.13
Rot. Bonds5

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

(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 18531657) has the molecular formula C29H22FN3O3 and a molecular weight of 479.51 g/mol. Its IUPAC name is (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID18531657
Molecular FormulaC29H22FN3O3
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC
InChIInChI=1S/C29H22FN3O3/c1-35-23-13-9-20(15-24(23)36-2)26-27(28(34)19-7-11-21(30)12-8-19)33-22-6-4-3-5-18(22)10-14-25(33)29(26,16-31)17-32/h3-15,25-27H,1-2H3/t25-,26-,27+/m1/s1
InChIKeyNOTJEGZQIYXTCQ-PFBJBMPXSA-N
XLogP5.13
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 18531657) is (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC.
What is the InChIKey of (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is NOTJEGZQIYXTCQ-PFBJBMPXSA-N. The full InChI is InChI=1S/C29H22FN3O3/c1-35-23-13-9-20(15-24(23)36-2)26-27(28(34)19-7-11-21(30)12-8-19)33-22-6-4-3-5-18(22)10-14-25(33)29(26,16-31)17-32/h3-15,25-27H,1-2H3/t25-,26-,27+/m1/s1.
What are the key properties of (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 479.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR)-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 18531657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).