2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione

C24H21FN2O3 — CID 69212495

IUPAC2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione
SMILESO=C1[C@@H](N2C(=O)c3ccccc3C2=O)CCC=C(c2ccc(F)cc2)N1CC1CC1
InChIInChI=1S/C24H21FN2O3/c25-17-12-10-16(11-13-17)20-6-3-7-21(24(30)26(20)14-15-8-9-15)27-22(28)18-4-1-2-5-19(18)23(27)29/h1-2,4-6,10-13,15,21H,3,7-9,14H2/t21-/m0/s1
InChIKeyFPVNZYAQWXDJAY-NRFANRHFSA-N
MW404.44 g/mol
LogP3.86
Rot. Bonds4

About 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione

2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione (PubChem CID 69212495) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione
PubChem CID69212495
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione
SMILESO=C1[C@@H](N2C(=O)c3ccccc3C2=O)CCC=C(c2ccc(F)cc2)N1CC1CC1
InChIInChI=1S/C24H21FN2O3/c25-17-12-10-16(11-13-17)20-6-3-7-21(24(30)26(20)14-15-8-9-15)27-22(28)18-4-1-2-5-19(18)23(27)29/h1-2,4-6,10-13,15,21H,3,7-9,14H2/t21-/m0/s1
InChIKeyFPVNZYAQWXDJAY-NRFANRHFSA-N
XLogP3.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-4-(4-fluorophenyl)-2,3-dihydropyridin-3-yl]isoindole-1,3-dione
CID 141374801
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]isoindole-1,3-dione
CID 155143259
4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-sulfonyl chloride
CID 146279114
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[[4-(indol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958945
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione (CID 69212495) is 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione is O=C1[C@@H](N2C(=O)c3ccccc3C2=O)CCC=C(c2ccc(F)cc2)N1CC1CC1.
What is the InChIKey of 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione?
The InChIKey is FPVNZYAQWXDJAY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21FN2O3/c25-17-12-10-16(11-13-17)20-6-3-7-21(24(30)26(20)14-15-8-9-15)27-22(28)18-4-1-2-5-19(18)23(27)29/h1-2,4-6,10-13,15,21H,3,7-9,14H2/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione?
2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione has a molecular weight of 404.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-2-oxo-4,5-dihydro-3H-azepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 69212495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).