[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone

C21H21ClFNO2 — CID 135106968

IUPAC[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1C[C@H]2CCC[C@](O)(c3ccccc3)[C@H]2C1
InChIInChI=1S/C21H21ClFNO2/c22-19-11-16(23)8-9-17(19)20(25)24-12-14-5-4-10-21(26,18(14)13-24)15-6-2-1-3-7-15/h1-3,6-9,11,14,18,26H,4-5,10,12-13H2/t14-,18+,21+/m1/s1
InChIKeyNEQRYKBENNWQJG-IBZMOEQTSA-N
MW373.86 g/mol
LogP4.24
Rot. Bonds2

About [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 135106968) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID135106968
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1C[C@H]2CCC[C@](O)(c3ccccc3)[C@H]2C1
InChIInChI=1S/C21H21ClFNO2/c22-19-11-16(23)8-9-17(19)20(25)24-12-14-5-4-10-21(26,18(14)13-24)15-6-2-1-3-7-15/h1-3,6-9,11,14,18,26H,4-5,10,12-13H2/t14-,18+,21+/m1/s1
InChIKeyNEQRYKBENNWQJG-IBZMOEQTSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylindol-4-yl)methanone
CID 135120842
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 162638087
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
CID 162628668
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 135088980

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone (CID 135106968) is [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)cc1Cl)N1C[C@H]2CCC[C@](O)(c3ccccc3)[C@H]2C1.
What is the InChIKey of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is NEQRYKBENNWQJG-IBZMOEQTSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c22-19-11-16(23)8-9-17(19)20(25)24-12-14-5-4-10-21(26,18(14)13-24)15-6-2-1-3-7-15/h1-3,6-9,11,14,18,26H,4-5,10,12-13H2/t14-,18+,21+/m1/s1.
What are the key properties of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone?
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 373.86 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 135106968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).