2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride

C30H31ClF2N2O2 — CID 67916215

IUPAC2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride
SMILESCN(C)c1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3F)(c3ccccc3F)C2C1.Cl
InChIInChI=1S/C30H30F2N2O2.ClH/c1-33(2)27-14-8-3-9-20(27)17-29(36)34-18-21-24(19-34)30(16-15-28(21)35,22-10-4-6-12-25(22)31)23-11-5-7-13-26(23)32;/h3-14,21,24H,15-19H2,1-2H3;1H
InChIKeyJMPCTEYWGPSBSK-UHFFFAOYSA-N
MW525.04 g/mol
LogP5.42
Rot. Bonds5

About 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride

2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride (PubChem CID 67916215) has the molecular formula C30H31ClF2N2O2 and a molecular weight of 525.04 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride
PubChem CID67916215
Molecular FormulaC30H31ClF2N2O2
Molecular Weight525.04 g/mol
Exact Mass524.20
IUPAC Name2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride
SMILESCN(C)c1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3F)(c3ccccc3F)C2C1.Cl
InChIInChI=1S/C30H30F2N2O2.ClH/c1-33(2)27-14-8-3-9-20(27)17-29(36)34-18-21-24(19-34)30(16-15-28(21)35,22-10-4-6-12-25(22)31)23-11-5-7-13-26(23)32;/h3-14,21,24H,15-19H2,1-2H3;1H
InChIKeyJMPCTEYWGPSBSK-UHFFFAOYSA-N
XLogP5.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride with MolForge

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Related Compounds

1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
Adamantanyl indolinyl ketone
CID 3579176
1-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one
CID 4282258
2a-[4-(4-Acetyl-4-phenyl-piperidyl)butyl]-2a,3,4,5-tetrahydrobenz[cd]indole-2(1H)-one
CID 10895284
2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11025847
1-[1-(6,6-Dimethyl-bicyclo[3.1.1]hept-2-ylmethyl)-piperidin-4-yl]-1,3-dihydro-indol-2-one
CID 11233481
3-ethyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
CID 11524003
5-fluoro-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11532105
3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-dihydroindol-2-one
CID 11683077
1''-cyclooctylmethyl-5-fluoro-1-methylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 11710187
1'-[(1R)-1-(3-fluorophenyl)-3-(methylamino)propyl]spiro[cyclohexane-1,3'-indol]-2'(1'H)-one
CID 16067546
3-Ethyl-1-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]indol-2-one
CID 24854108

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride?
The IUPAC name of 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride (CID 67916215) is 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride.
What is the SMILES notation for 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride?
The canonical SMILES for 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride is CN(C)c1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3F)(c3ccccc3F)C2C1.Cl.
What is the InChIKey of 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride?
The InChIKey is JMPCTEYWGPSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O2.ClH/c1-33(2)27-14-8-3-9-20(27)17-29(36)34-18-21-24(19-34)30(16-15-28(21)35,22-10-4-6-12-25(22)31)23-11-5-7-13-26(23)32;/h3-14,21,24H,15-19H2,1-2H3;1H.
What are the key properties of 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride?
2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride has a molecular weight of 525.04 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)phenyl]acetyl]-7,7-bis(2-fluorophenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one;hydrochloride is sourced from PubChem (CID 67916215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).