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

C21H14BrFN4O — CID 5284839

IUPAC(2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-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)c(Br)c1
InChIInChI=1S/C21H14BrFN4O/c22-15-9-13(5-6-16(15)23)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18+,19-/m0/s1
InChIKeyJCNJCXBNBMJZCE-OTWHNJEPSA-N
MW437.27 g/mol
LogP3.60
Rot. Bonds2

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

(2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 5284839) has the molecular formula C21H14BrFN4O and a molecular weight of 437.27 g/mol. Its IUPAC name is (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID5284839
Molecular FormulaC21H14BrFN4O
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name(2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-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)c(Br)c1
InChIInChI=1S/C21H14BrFN4O/c22-15-9-13(5-6-16(15)23)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18+,19-/m0/s1
InChIKeyJCNJCXBNBMJZCE-OTWHNJEPSA-N
XLogP3.60
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 5284839) is (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-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)c(Br)c1.
What is the InChIKey of (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is JCNJCXBNBMJZCE-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H14BrFN4O/c22-15-9-13(5-6-16(15)23)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18+,19-/m0/s1.
What are the key properties of (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide?
(2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 437.27 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-2-(3-bromo-4-fluorophenyl)-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 5284839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).