(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C25H21FN2O — CID 23641834

IUPAC(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESO=C1CC[C@@H]2C(/C=C/c3ccc(-c4cccc(F)c4)nc3)c3ccccc3CN12
InChIInChI=1S/C25H21FN2O/c26-20-6-3-5-18(14-20)23-11-9-17(15-27-23)8-10-22-21-7-2-1-4-19(21)16-28-24(22)12-13-25(28)29/h1-11,14-15,22,24H,12-13,16H2/b10-8+/t22?,24-/m1/s1
InChIKeyITDOVUSGFDSTQZ-LKKMHYMXSA-N
MW384.45 g/mol
LogP5.19
Rot. Bonds3

About (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 23641834) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID23641834
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESO=C1CC[C@@H]2C(/C=C/c3ccc(-c4cccc(F)c4)nc3)c3ccccc3CN12
InChIInChI=1S/C25H21FN2O/c26-20-6-3-5-18(14-20)23-11-9-17(15-27-23)8-10-22-21-7-2-1-4-19(21)16-28-24(22)12-13-25(28)29/h1-11,14-15,22,24H,12-13,16H2/b10-8+/t22?,24-/m1/s1
InChIKeyITDOVUSGFDSTQZ-LKKMHYMXSA-N
XLogP5.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 23641885
10-[(E)-2-[6-(3-fluorophenyl)pyridazin-3-yl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 71177895
10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 66933169
1-[(2S)-2-[6-(3-fluorophenyl)-3-pyridinyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 124961135
5-[(Z)-2-[3,5-bis[(Z)-2-(6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]-2-phenylpyridine
CID 126638816
ethane;2-(3-fluorophenyl)-5-methylpyridine
CID 142255933
(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10a-methanimidoyl-5,10-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 143497151
2-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone
CID 58550074
2-tert-butyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914201
2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-1-[6-(3-fluorophenyl)-3-pyridinyl]ethanone
CID 58549986
N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 59401499
N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67268195

Frequently Asked Questions

What is the IUPAC name of (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 23641834) is (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is O=C1CC[C@@H]2C(/C=C/c3ccc(-c4cccc(F)c4)nc3)c3ccccc3CN12.
What is the InChIKey of (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is ITDOVUSGFDSTQZ-LKKMHYMXSA-N. The full InChI is InChI=1S/C25H21FN2O/c26-20-6-3-5-18(14-20)23-11-9-17(15-27-23)8-10-22-21-7-2-1-4-19(21)16-28-24(22)12-13-25(28)29/h1-11,14-15,22,24H,12-13,16H2/b10-8+/t22?,24-/m1/s1.
What are the key properties of (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 384.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-10-[(E)-2-[6-(3-fluorophenyl)-3-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 23641834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).