2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one

C22H23ClN2O — CID 3062508

IUPAC2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2CN1C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23ClN2O/c23-17-6-9-21-16(10-17)14-25(22(21)26)20-11-18-7-8-19(12-20)24(18)13-15-4-2-1-3-5-15/h1-6,9-10,18-20H,7-8,11-14H2
InChIKeyJFNKMKRWKBEPGJ-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.49
Rot. Bonds3

About 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one

2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one (PubChem CID 3062508) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one
PubChem CID3062508
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2CN1C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23ClN2O/c23-17-6-9-21-16(10-17)14-25(22(21)26)20-11-18-7-8-19(12-20)24(18)13-15-4-2-1-3-5-15/h1-6,9-10,18-20H,7-8,11-14H2
InChIKeyJFNKMKRWKBEPGJ-UHFFFAOYSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one with MolForge

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Related Compounds

(2S,11aS)-2-benzyl-9-chloro-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
CID 162419429
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165091066
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
2-[8-[(3-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606153
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 98113722
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 12068491
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one?
The IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one (CID 3062508) is 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one.
What is the SMILES notation for 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one?
The canonical SMILES for 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one is O=C1c2ccc(Cl)cc2CN1C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one?
The InChIKey is JFNKMKRWKBEPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c23-17-6-9-21-16(10-17)14-25(22(21)26)20-11-18-7-8-19(12-20)24(18)13-15-4-2-1-3-5-15/h1-6,9-10,18-20H,7-8,11-14H2.
What are the key properties of 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one?
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one has a molecular weight of 366.89 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one is sourced from PubChem (CID 3062508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).