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

C23H25FN3O2+ — CID 7057872

IUPAC4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[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/p+1/b25-15+/t16-,19?/m0/s1
InChIKeyFTJNMOZNXVYTFZ-FWYANGLRSA-O
MW394.47 g/mol
LogP2.23
Rot. Bonds5

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

4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7057872) has the molecular formula C23H25FN3O2+ and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID7057872
Molecular FormulaC23H25FN3O2+
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[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/p+1/b25-15+/t16-,19?/m0/s1
InChIKeyFTJNMOZNXVYTFZ-FWYANGLRSA-O
XLogP2.23
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione (CID 7057872) is 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione is CC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccccc2F)C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is FTJNMOZNXVYTFZ-FWYANGLRSA-O. 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/p+1/b25-15+/t16-,19?/m0/s1.
What are the key properties of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione?
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 394.47 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(2-fluorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7057872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).