2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione

C25H23FN2O3 — CID 138727419

IUPAC2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCC(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23FN2O3/c26-21(18-31-28-24(29)22-13-7-8-14-23(22)25(28)30)17-27(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20/h1-14,21H,15-18H2
InChIKeyXCYWMUSVCRSMRE-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.25
Rot. Bonds9

About 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione

2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione (PubChem CID 138727419) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione
PubChem CID138727419
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCC(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23FN2O3/c26-21(18-31-28-24(29)22-13-7-8-14-23(22)25(28)30)17-27(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20/h1-14,21H,15-18H2
InChIKeyXCYWMUSVCRSMRE-UHFFFAOYSA-N
XLogP4.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 9799284
CID 9799284
CID 248109
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CID 225739
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CID 1485883
CID 1485883
CID 2815202
CID 2815202
CID 97623
CID 97623
CID 5389074
CID 5389074
CID 2765097
CID 2765097
CID 741894
CID 741894
CID 44385509
CID 44385509
CID 15153354
CID 15153354
CID 243038
CID 243038

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione?
The IUPAC name of 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione (CID 138727419) is 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCC(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione?
The InChIKey is XCYWMUSVCRSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c26-21(18-31-28-24(29)22-13-7-8-14-23(22)25(28)30)17-27(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20/h1-14,21H,15-18H2.
What are the key properties of 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione?
2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione has a molecular weight of 418.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione is sourced from PubChem (CID 138727419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).