2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione

C26H33FN2O3 — CID 134558365

IUPAC2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione
SMILESCCCOc1cc([C@H](C)NCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C26H33FN2O3/c1-3-17-32-24-18-20(13-14-23(24)27)19(2)28-15-9-5-4-6-10-16-29-25(30)21-11-7-8-12-22(21)26(29)31/h7-8,11-14,18-19,28H,3-6,9-10,15-17H2,1-2H3/t19-/m0/s1
InChIKeyMIKTYJPSWVOHRP-IBGZPJMESA-N
MW440.56 g/mol
LogP5.51
Rot. Bonds13

About 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione

2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione (PubChem CID 134558365) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione
PubChem CID134558365
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione
SMILESCCCOc1cc([C@H](C)NCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C26H33FN2O3/c1-3-17-32-24-18-20(13-14-23(24)27)19(2)28-15-9-5-4-6-10-16-29-25(30)21-11-7-8-12-22(21)26(29)31/h7-8,11-14,18-19,28H,3-6,9-10,15-17H2,1-2H3/t19-/m0/s1
InChIKeyMIKTYJPSWVOHRP-IBGZPJMESA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluoro-3-propoxyphenyl)ethyl]pentane-1-sulfonamide
CID 134544090
3-cyclobutylidene-2-[5-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]sulfanylpentyl]isoindol-1-one;ethane
CID 142361270
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide
CID 134543936
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
CID 119159724
N-[1-(3,4-dipropoxyphenyl)ethyl]propan-1-amine
CID 43108101
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115879210
4-(1,3-dioxoisoindol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 8503422

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione (CID 134558365) is 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione is CCCOc1cc([C@H](C)NCCCCCCCN2C(=O)c3ccccc3C2=O)ccc1F.
What is the InChIKey of 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione?
The InChIKey is MIKTYJPSWVOHRP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-3-17-32-24-18-20(13-14-23(24)27)19(2)28-15-9-5-4-6-10-16-29-25(30)21-11-7-8-12-22(21)26(29)31/h7-8,11-14,18-19,28H,3-6,9-10,15-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione?
2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione has a molecular weight of 440.56 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[(1S)-1-(4-fluoro-3-propoxyphenyl)ethyl]amino]heptyl]isoindole-1,3-dione is sourced from PubChem (CID 134558365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).