(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one

C23H27FN2O2 — CID 22815336

IUPAC(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCc1[nH]c2c(c1C)C(=O)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]1C2
InChIInChI=1S/C23H27FN2O2/c1-14-15(2)25-20-12-17-9-11-26(13-19(17)23(28)22(14)20)10-3-4-21(27)16-5-7-18(24)8-6-16/h5-8,17,19,25H,3-4,9-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyKPDRFXGNNOHZSM-PKOBYXMFSA-N
MW382.48 g/mol
LogP4.11
Rot. Bonds5

About (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one

(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (PubChem CID 22815336) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
PubChem CID22815336
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCc1[nH]c2c(c1C)C(=O)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]1C2
InChIInChI=1S/C23H27FN2O2/c1-14-15(2)25-20-12-17-9-11-26(13-19(17)23(28)22(14)20)10-3-4-21(27)16-5-7-18(24)8-6-16/h5-8,17,19,25H,3-4,9-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyKPDRFXGNNOHZSM-PKOBYXMFSA-N
XLogP4.11
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one with MolForge

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Related Compounds

2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
CID 15572948
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793238
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560244
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560243
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70577808
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70055338
4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one
CID 178095517
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The IUPAC name of (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (CID 22815336) is (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.
What is the SMILES notation for (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The canonical SMILES for (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is Cc1[nH]c2c(c1C)C(=O)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]1C2.
What is the InChIKey of (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The InChIKey is KPDRFXGNNOHZSM-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-14-15(2)25-20-12-17-9-11-26(13-19(17)23(28)22(14)20)10-3-4-21(27)16-5-7-18(24)8-6-16/h5-8,17,19,25H,3-4,9-13H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one has a molecular weight of 382.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is sourced from PubChem (CID 22815336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).