(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride

C20H22ClNO — CID 22843247

IUPAC(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
SMILESCl.O=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CNC[C@H]12
InChIInChI=1S/C20H21NO.ClH/c22-19-11-12-20(15-7-3-1-4-8-15,16-9-5-2-6-10-16)18-14-21-13-17(18)19;/h1-10,17-18,21H,11-14H2;1H/t17-,18+;/m0./s1
InChIKeyCIJLMNDNUOEELM-CJRXIRLBSA-N
MW327.85 g/mol
LogP3.59
Rot. Bonds2

About (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride

(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride (PubChem CID 22843247) has the molecular formula C20H22ClNO and a molecular weight of 327.85 g/mol. Its IUPAC name is (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride.

Molecular Properties

Compound Name(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
PubChem CID22843247
Molecular FormulaC20H22ClNO
Molecular Weight327.85 g/mol
Exact Mass327.14
IUPAC Name(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
SMILESCl.O=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CNC[C@H]12
InChIInChI=1S/C20H21NO.ClH/c22-19-11-12-20(15-7-3-1-4-8-15,16-9-5-2-6-10-16)18-14-21-13-17(18)19;/h1-10,17-18,21H,11-14H2;1H/t17-,18+;/m0./s1
InChIKeyCIJLMNDNUOEELM-CJRXIRLBSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride with MolForge

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Related Compounds

(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 15289539
(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843232
2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67915941
2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67915795
(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride
CID 67803841
2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916021
(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843241
4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 19376827
(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione
CID 118291605
tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate
CID 22843234
2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate
CID 86745792
(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
CID 118291116

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride?
The IUPAC name of (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride (CID 22843247) is (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride.
What is the SMILES notation for (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride?
The canonical SMILES for (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride is Cl.O=C1CCC(c2ccccc2)(c2ccccc2)[C@@H]2CNC[C@H]12.
What is the InChIKey of (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride?
The InChIKey is CIJLMNDNUOEELM-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H21NO.ClH/c22-19-11-12-20(15-7-3-1-4-8-15,16-9-5-2-6-10-16)18-14-21-13-17(18)19;/h1-10,17-18,21H,11-14H2;1H/t17-,18+;/m0./s1.
What are the key properties of (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride?
(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride is sourced from PubChem (CID 22843247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).