4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione

C23H24FN3O2 — CID 7640434

IUPAC4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@@H]1C/N=C/C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C23H24FN3O2/c1-2-26-13-7-8-16(26)14-25-15-19-17-9-3-4-10-18(17)22(28)27(23(19)29)21-12-6-5-11-20(21)24/h3-6,9-12,15-16,19H,2,7-8,13-14H2,1H3/b25-15+/t16-,19?/m1/s1
InChIKeyFTJNMOZNXVYTFZ-QFJVYZSOSA-N
MW393.46 g/mol
LogP3.65
Rot. Bonds5

About 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione

4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7640434) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID7640434
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[C@@H]1C/N=C/C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIInChI=1S/C23H24FN3O2/c1-2-26-13-7-8-16(26)14-25-15-19-17-9-3-4-10-18(17)22(28)27(23(19)29)21-12-6-5-11-20(21)24/h3-6,9-12,15-16,19H,2,7-8,13-14H2,1H3/b25-15+/t16-,19?/m1/s1
InChIKeyFTJNMOZNXVYTFZ-QFJVYZSOSA-N
XLogP3.65
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluorophenyl)-4,4-dimethylisoquinoline-1,3(2H,4H)-dione
CID 5067753
2-[1-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 645662
2-(3-Fluorophenyl)-4,4-dimethylisoquinoline-1,3(2H,4H)-dione
CID 44568002
2-(4-Fluorophenyl)-4,4-dimethylisoquinoline-1,3(2H,4H)-dione
CID 44568003
2-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2932548
(E)-4-((((1-ethylpyrrolidin-2-yl)methyl)amino)methylene)-2-phenylisoquinoline-1,3(2H,4H)-dione
CID 4894887
7-[4-(4-Fluorophenyl)piperazine-1-carbonyl]-2-propyl-2,3-dihydro-1H-isoindol-1-one
CID 6619484
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 44210657
[4-(2-Fluorophenyl)piperazin-1-yl](2-methylphenyl)methanone
CID 808454
2-{1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl}-1H-isoindole-1,3(2H)-dione
CID 2921890
4-[4-(2-Fluorophenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993822
4-{[4-(4-fluorophenyl)piperazino]carbonyl}-2-methyl-1(2H)-isoquinolinone
CID 24020294

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione (CID 7640434) is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione is CCN1CCC[C@@H]1C/N=C/C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is FTJNMOZNXVYTFZ-QFJVYZSOSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-2-26-13-7-8-16(26)14-25-15-19-17-9-3-4-10-18(17)22(28)27(23(19)29)21-12-6-5-11-20(21)24/h3-6,9-12,15-16,19H,2,7-8,13-14H2,1H3/b25-15+/t16-,19?/m1/s1.
What are the key properties of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 393.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7640434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).