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

C30H26FNOS — CID 24868073

IUPAC3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-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
InChIKeyNHRLRBGLAWZCPR-UHFFFAOYSA-N
MW467.61 g/mol
LogP7.62
Rot. Bonds4

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

3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 24868073) has the molecular formula C30H26FNOS and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID24868073
Molecular FormulaC30H26FNOS
Molecular Weight467.61 g/mol
Exact Mass467.17
IUPAC Name3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-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
InChIKeyNHRLRBGLAWZCPR-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 24868073) is 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 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 3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2cc3ccccc3s2)cc1F.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 3-[4-(1-benzothiophen-2-yl)-2-fluorophenyl]-2-benzyl-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
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 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 24868073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).