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

C23H24FN3O2 — CID 7639622

IUPAC4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[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/b25-15+/t18-,21?/m1/s1
InChIKeyMBRAEGDQSJNSLL-QHPXBYBXSA-N
MW393.46 g/mol
LogP3.65
Rot. Bonds5

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

4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7639622) 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-(4-fluorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID7639622
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESCCN1CCC[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/b25-15+/t18-,21?/m1/s1
InChIKeyMBRAEGDQSJNSLL-QHPXBYBXSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione (CID 7639622) is 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione is CCN1CCC[C@@H]1C/N=C/C1C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is MBRAEGDQSJNSLL-QHPXBYBXSA-N. 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/b25-15+/t18-,21?/m1/s1.
What are the key properties of 4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
4-[[(2R)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(4-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-(4-fluorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7639622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).