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

C23H25FN3O2+ — CID 7056999

IUPAC4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C23H24FN3O2/c1-2-26-13-5-6-18(26)14-25-15-21-19-7-3-4-8-20(19)22(28)27(23(21)29)17-11-9-16(24)10-12-17/h3-4,7-12,15,18,21H,2,5-6,13-14H2,1H3/p+1/b25-15+/t18-,21?/m0/s1
InChIKeyMBRAEGDQSJNSLL-VWAJQXBLSA-O
MW394.47 g/mol
LogP2.23
Rot. Bonds5

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

4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7056999) 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-(4-fluorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID7056999
Molecular FormulaC23H25FN3O2+
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C23H24FN3O2/c1-2-26-13-5-6-18(26)14-25-15-21-19-7-3-4-8-20(19)22(28)27(23(21)29)17-11-9-16(24)10-12-17/h3-4,7-12,15,18,21H,2,5-6,13-14H2,1H3/p+1/b25-15+/t18-,21?/m0/s1
InChIKeyMBRAEGDQSJNSLL-VWAJQXBLSA-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-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione (CID 7056999) is 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione is CC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is MBRAEGDQSJNSLL-VWAJQXBLSA-O. The full InChI is InChI=1S/C23H24FN3O2/c1-2-26-13-5-6-18(26)14-25-15-21-19-7-3-4-8-20(19)22(28)27(23(21)29)17-11-9-16(24)10-12-17/h3-4,7-12,15,18,21H,2,5-6,13-14H2,1H3/p+1/b25-15+/t18-,21?/m0/s1.
What are the key properties of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-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-(4-fluorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7056999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).