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

C21H15FN4O — CID 6732817

IUPAC(2R,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]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
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-/m0/s1
InChIKeyHVCZTRFWMLVDJU-OTWHNJEPSA-N
MW358.38 g/mol
LogP2.84
Rot. Bonds2

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

(2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 6732817) has the molecular formula C21H15FN4O and a molecular weight of 358.38 g/mol. Its IUPAC name is (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID6732817
Molecular FormulaC21H15FN4O
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name(2R,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]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
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-/m0/s1
InChIKeyHVCZTRFWMLVDJU-OTWHNJEPSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 6732817) is (2R,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 (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for (2R,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]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is HVCZTRFWMLVDJU-OTWHNJEPSA-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-/m0/s1.
What are the key properties of (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
(2R,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 (2R,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 6732817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).