2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone

C33H39FN2O2 — CID 19384618

IUPAC2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone
SMILESCN(C)CCCOc1ccccc1CC(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C33H39FN2O2/c1-35(2)20-11-21-38-31-17-10-9-12-25(31)22-32(37)36-23-28-29(24-36)33(19-18-30(28)34,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,28-30H,11,18-24H2,1-2H3
InChIKeyVBLBAGPQHCCOOQ-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.75
Rot. Bonds9

About 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone

2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone (PubChem CID 19384618) has the molecular formula C33H39FN2O2 and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone
PubChem CID19384618
Molecular FormulaC33H39FN2O2
Molecular Weight514.69 g/mol
Exact Mass514.30
IUPAC Name2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone
SMILESCN(C)CCCOc1ccccc1CC(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C33H39FN2O2/c1-35(2)20-11-21-38-31-17-10-9-12-25(31)22-32(37)36-23-28-29(24-36)33(19-18-30(28)34,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,28-30H,11,18-24H2,1-2H3
InChIKeyVBLBAGPQHCCOOQ-UHFFFAOYSA-N
XLogP5.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone?
The IUPAC name of 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone (CID 19384618) is 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone is CN(C)CCCOc1ccccc1CC(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone?
The InChIKey is VBLBAGPQHCCOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O2/c1-35(2)20-11-21-38-31-17-10-9-12-25(31)22-32(37)36-23-28-29(24-36)33(19-18-30(28)34,26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,28-30H,11,18-24H2,1-2H3.
What are the key properties of 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone?
2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone has a molecular weight of 514.69 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)propoxy]phenyl]-1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 19384618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).