(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide

C21H15FN4O — CID 6582789

IUPAC(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESN#CC1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H15FN4O/c22-15-7-5-14(6-8-15)17-18(20(25)27)26-10-9-13-3-1-2-4-16(13)19(26)21(17,11-23)12-24/h1-10,17-19H,(H2,25,27)/t17-,18-,19+/m1/s1
InChIKeyHVCZTRFWMLVDJU-QRVBRYPASA-N
MW358.38 g/mol
LogP2.84
Rot. Bonds2

About (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide

(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 6582789) has the molecular formula C21H15FN4O and a molecular weight of 358.38 g/mol. Its IUPAC name is (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID6582789
Molecular FormulaC21H15FN4O
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESN#CC1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21
InChIInChI=1S/C21H15FN4O/c22-15-7-5-14(6-8-15)17-18(20(25)27)26-10-9-13-3-1-2-4-16(13)19(26)21(17,11-23)12-24/h1-10,17-19H,(H2,25,27)/t17-,18-,19+/m1/s1
InChIKeyHVCZTRFWMLVDJU-QRVBRYPASA-N
XLogP2.84
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5286273
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 41021072
(2S,3S,10bR)-1,1-dicyano-2-(3-iodophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 27725406
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 17386989
(2S,3S,10bR)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6350717
(2R,3R,10bS)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6566381
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6578251
(2S,3R,10bR)-1,1-dicyano-2-(furan-2-yl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 7561844
(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7039555
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
(2S,3S,10bR)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6356738
(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7758742

Frequently Asked Questions

What is the IUPAC name of (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 6582789) is (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21.
What is the InChIKey of (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is HVCZTRFWMLVDJU-QRVBRYPASA-N. The full InChI is InChI=1S/C21H15FN4O/c22-15-7-5-14(6-8-15)17-18(20(25)27)26-10-9-13-3-1-2-4-16(13)19(26)21(17,11-23)12-24/h1-10,17-19H,(H2,25,27)/t17-,18-,19+/m1/s1.
What are the key properties of (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 6582789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).