7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

C29H34N2O3S — CID 19804095

IUPAC7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
SMILESO=C1Cc2cc3c(cc2CCN1CC1CCCN(CCCCc2csc4ccccc24)C1)OCO3
InChIInChI=1S/C29H34N2O3S/c32-29-16-24-15-27-26(33-20-34-27)14-22(24)10-13-31(29)18-21-6-5-12-30(17-21)11-4-3-7-23-19-35-28-9-2-1-8-25(23)28/h1-2,8-9,14-15,19,21H,3-7,10-13,16-18,20H2
InChIKeyLJUYLENENLCNJR-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.29
Rot. Bonds7

About 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (PubChem CID 19804095) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.

Molecular Properties

Compound Name7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
PubChem CID19804095
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
SMILESO=C1Cc2cc3c(cc2CCN1CC1CCCN(CCCCc2csc4ccccc24)C1)OCO3
InChIInChI=1S/C29H34N2O3S/c32-29-16-24-15-27-26(33-20-34-27)14-22(24)10-13-31(29)18-21-6-5-12-30(17-21)11-4-3-7-23-19-35-28-9-2-1-8-25(23)28/h1-2,8-9,14-15,19,21H,3-7,10-13,16-18,20H2
InChIKeyLJUYLENENLCNJR-UHFFFAOYSA-N
XLogP5.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The IUPAC name of 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (CID 19804095) is 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.
What is the SMILES notation for 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The canonical SMILES for 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is O=C1Cc2cc3c(cc2CCN1CC1CCCN(CCCCc2csc4ccccc24)C1)OCO3.
What is the InChIKey of 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The InChIKey is LJUYLENENLCNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c32-29-16-24-15-27-26(33-20-34-27)14-22(24)10-13-31(29)18-21-6-5-12-30(17-21)11-4-3-7-23-19-35-28-9-2-1-8-25(23)28/h1-2,8-9,14-15,19,21H,3-7,10-13,16-18,20H2.
What are the key properties of 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one has a molecular weight of 490.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[4-(1-benzothiophen-3-yl)butyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is sourced from PubChem (CID 19804095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).