(3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C30H26FNOS — CID 16746422

IUPAC(3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2cc3ccccc3s2)cc1F
InChIInChI=1S/C30H26FNOS/c1-19-8-7-12-24-28(19)30(33)32(18-20-9-3-2-4-10-20)29(24)23-15-14-22(16-25(23)31)27-17-21-11-5-6-13-26(21)34-27/h2-7,9-17,19,24,28-29H,8,18H2,1H3/t19-,24+,28+,29+/m1/s1
InChIKeyNHRLRBGLAWZCPR-YLHMUXNLSA-N
MW467.61 g/mol
LogP7.62
Rot. Bonds4

About (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746422) has the molecular formula C30H26FNOS and a molecular weight of 467.61 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746422
Molecular FormulaC30H26FNOS
Molecular Weight467.61 g/mol
Exact Mass467.17
IUPAC Name(3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2cc3ccccc3s2)cc1F
InChIInChI=1S/C30H26FNOS/c1-19-8-7-12-24-28(19)30(33)32(18-20-9-3-2-4-10-20)29(24)23-15-14-22(16-25(23)31)27-17-21-11-5-6-13-26(21)34-27/h2-7,9-17,19,24,28-29H,8,18H2,1H3/t19-,24+,28+,29+/m1/s1
InChIKeyNHRLRBGLAWZCPR-YLHMUXNLSA-N
XLogP7.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

2-(1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448431
US10501473, Example 35
CID 129160754
3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868073
(2-Benzylpyrrolidin-1-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 43057269
1-[2-(1-benzothiophen-2-yl)propan-2-yl]-3-methyl-4-phenyl-2H-pyrrol-5-one
CID 76313047
1-[2-(1-benzothiophen-3-yl)propan-2-yl]-3-methyl-4-phenyl-2H-pyrrol-5-one
CID 76327477
[3-[[4-[1-Benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 9960797
[1-(1-Benzothiophene-2-carbonyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11439605
3-[(3-Chloro-6-fluoro-1-benzothiophen-2-yl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11523466
4-[4-[1-Benzothiophen-2-yl-(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 22622581
1-[3-(4-fluorophenyl)propanoyl]-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
CID 23600330
(4R,5R)-5-[(S)-fluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 59066480

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746422) is (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2cc3ccccc3s2)cc1F.
What is the InChIKey of (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is NHRLRBGLAWZCPR-YLHMUXNLSA-N. The full InChI is InChI=1S/C30H26FNOS/c1-19-8-7-12-24-28(19)30(33)32(18-20-9-3-2-4-10-20)29(24)23-15-14-22(16-25(23)31)27-17-21-11-5-6-13-26(21)34-27/h2-7,9-17,19,24,28-29H,8,18H2,1H3/t19-,24+,28+,29+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 467.61 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).