7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one

C21H23N3O2 — CID 155073231

IUPAC7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3cccc4c3NCCC(=O)CN4)cc21
InChIInChI=1S/C21H23N3O2/c1-21(2)16-8-7-13(11-18(16)24(3)20(21)26)15-5-4-6-17-19(15)22-10-9-14(25)12-23-17/h4-8,11,22-23H,9-10,12H2,1-3H3
InChIKeyXRLJCGWGPWEQHB-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.40
Rot. Bonds1

About 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one

7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one (PubChem CID 155073231) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one.

Molecular Properties

Compound Name7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one
PubChem CID155073231
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one
SMILESCN1C(=O)C(C)(C)c2ccc(-c3cccc4c3NCCC(=O)CN4)cc21
InChIInChI=1S/C21H23N3O2/c1-21(2)16-8-7-13(11-18(16)24(3)20(21)26)15-5-4-6-17-19(15)22-10-9-14(25)12-23-17/h4-8,11,22-23H,9-10,12H2,1-3H3
InChIKeyXRLJCGWGPWEQHB-UHFFFAOYSA-N
XLogP3.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one?
The IUPAC name of 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one (CID 155073231) is 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one.
What is the SMILES notation for 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one?
The canonical SMILES for 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one is CN1C(=O)C(C)(C)c2ccc(-c3cccc4c3NCCC(=O)CN4)cc21.
What is the InChIKey of 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one?
The InChIKey is XRLJCGWGPWEQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2)16-8-7-13(11-18(16)24(3)20(21)26)15-5-4-6-17-19(15)22-10-9-14(25)12-23-17/h4-8,11,22-23H,9-10,12H2,1-3H3.
What are the key properties of 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one?
7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one has a molecular weight of 349.43 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3,3-trimethyl-2-oxoindol-6-yl)-2,4,5,6-tetrahydro-1H-1,6-benzodiazocin-3-one is sourced from PubChem (CID 155073231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).