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

C25H21FN2O — CID 23641885

IUPAC(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-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)cn3)c3ccccc3CN12
InChIInChI=1S/C25H21FN2O/c26-20-6-3-5-17(14-20)18-8-9-21(27-15-18)10-11-23-22-7-2-1-4-19(22)16-28-24(23)12-13-25(28)29/h1-11,14-15,23-24H,12-13,16H2/b11-10+/t23?,24-/m1/s1
InChIKeyPQEBKXCRGMTLCG-UVFXTCALSA-N
MW384.45 g/mol
LogP5.19
Rot. Bonds3

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

(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 23641885) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID23641885
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-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)cn3)c3ccccc3CN12
InChIInChI=1S/C25H21FN2O/c26-20-6-3-5-17(14-20)18-8-9-21(27-15-18)10-11-23-22-7-2-1-4-19(22)16-28-24(23)12-13-25(28)29/h1-11,14-15,23-24H,12-13,16H2/b11-10+/t23?,24-/m1/s1
InChIKeyPQEBKXCRGMTLCG-UVFXTCALSA-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

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Related Compounds

(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
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
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
(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
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492367
2-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f]isoindol-1-one
CID 20709622
(Z)-[(3Z)-3-(aminomethylidene)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-ylidene]methanamine
CID 143653790
N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-5,5a,6,7,8,9,9a,10-octahydro-2H-benzo[g]isoquinolin-7-yl]formamide
CID 87202516
5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinoxaline
CID 143653819
5-(3-fluorophenyl)-2-[(E)-2-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethenyl]pyridine
CID 143653955
7-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-10-methyl-4-thia-6,10-diazatricyclo[6.3.0.02,6]undec-7-ene-9,11-dione
CID 123264758
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025686

Frequently Asked Questions

What is the IUPAC name of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (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) is (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-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-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-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)cn3)c3ccccc3CN12.
What is the InChIKey of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is PQEBKXCRGMTLCG-UVFXTCALSA-N. The full InChI is InChI=1S/C25H21FN2O/c26-20-6-3-5-17(14-20)18-8-9-21(27-15-18)10-11-23-22-7-2-1-4-19(22)16-28-24(23)12-13-25(28)29/h1-11,14-15,23-24H,12-13,16H2/b11-10+/t23?,24-/m1/s1.
What are the key properties of (10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(10aR)-10-[(E)-2-[5-(3-fluorophenyl)-2-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-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 23641885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).