methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate

C16H22FN3O3 — CID 66704575

IUPACmethyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate
SMILESCNCCC1(CCCNC(=O)OC)NC(=O)c2ccc(F)cc21
InChIInChI=1S/C16H22FN3O3/c1-18-9-7-16(6-3-8-19-15(22)23-2)13-10-11(17)4-5-12(13)14(21)20-16/h4-5,10,18H,3,6-9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeySCJSLAMBHAYXIE-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.51
Rot. Bonds7

About methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate

methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate (PubChem CID 66704575) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate
PubChem CID66704575
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Namemethyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate
SMILESCNCCC1(CCCNC(=O)OC)NC(=O)c2ccc(F)cc21
InChIInChI=1S/C16H22FN3O3/c1-18-9-7-16(6-3-8-19-15(22)23-2)13-10-11(17)4-5-12(13)14(21)20-16/h4-5,10,18H,3,6-9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeySCJSLAMBHAYXIE-UHFFFAOYSA-N
XLogP1.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate (CID 66704575) is methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate is CNCCC1(CCCNC(=O)OC)NC(=O)c2ccc(F)cc21.
What is the InChIKey of methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate?
The InChIKey is SCJSLAMBHAYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-18-9-7-16(6-3-8-19-15(22)23-2)13-10-11(17)4-5-12(13)14(21)20-16/h4-5,10,18H,3,6-9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate?
methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate has a molecular weight of 323.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate is sourced from PubChem (CID 66704575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).