8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one

C24H25FN2O2 — CID 123893031

IUPAC8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one
SMILESCC1C(=O)Oc2cc(-c3c[nH]c4cc(F)ccc34)ccc2CC1C1CCNCC1
InChIInChI=1S/C24H25FN2O2/c1-14-20(15-6-8-26-9-7-15)10-17-3-2-16(11-23(17)29-24(14)28)21-13-27-22-12-18(25)4-5-19(21)22/h2-5,11-15,20,26-27H,6-10H2,1H3
InChIKeyIKJLNMXBQJZAST-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.69
Rot. Bonds2

About 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one

8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one (PubChem CID 123893031) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one
PubChem CID123893031
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one
SMILESCC1C(=O)Oc2cc(-c3c[nH]c4cc(F)ccc34)ccc2CC1C1CCNCC1
InChIInChI=1S/C24H25FN2O2/c1-14-20(15-6-8-26-9-7-15)10-17-3-2-16(11-23(17)29-24(14)28)21-13-27-22-12-18(25)4-5-19(21)22/h2-5,11-15,20,26-27H,6-10H2,1H3
InChIKeyIKJLNMXBQJZAST-UHFFFAOYSA-N
XLogP4.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one?
The IUPAC name of 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one (CID 123893031) is 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one.
What is the SMILES notation for 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one?
The canonical SMILES for 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one is CC1C(=O)Oc2cc(-c3c[nH]c4cc(F)ccc34)ccc2CC1C1CCNCC1.
What is the InChIKey of 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one?
The InChIKey is IKJLNMXBQJZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-14-20(15-6-8-26-9-7-15)10-17-3-2-16(11-23(17)29-24(14)28)21-13-27-22-12-18(25)4-5-19(21)22/h2-5,11-15,20,26-27H,6-10H2,1H3.
What are the key properties of 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one?
8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one has a molecular weight of 392.47 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-fluoro-1H-indol-3-yl)-3-methyl-4-piperidin-4-yl-4,5-dihydro-3H-1-benzoxepin-2-one is sourced from PubChem (CID 123893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).