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

3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645
benzyl-[2-(1,3-dioxoisoindol-2-yl)-3-propan-2-yloxypropyl]carbamic acid
CID 90232337
[(2R)-1-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]carbamic acid
CID 134279344
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
2-(dibenzylamino)-1-phenylethanethiol
CID 134972021
2-[2-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)oxyethoxy]isoindole-1,3-dione
CID 132568120
2-[2-[2-aminoethyl(benzyl)amino]ethyl-(1,3-dioxoisoindol-2-yl)amino]isoindole-1,3-dione
CID 67688897
2-[2-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)oxyethoxy]isoindole-1,3-dione
CID 132568118
3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane
CID 167639610
2-[(chloroamino)methoxy]isoindole-1,3-dione
CID 89136693
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 23315738

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).