2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C27H24N2O3 — CID 71699544

IUPAC2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(-c2ccc4c(c2)OCO4)cc1-3
InChIInChI=1S/C27H24N2O3/c1-27(2,3)17-6-8-21-18(12-17)19-13-25(30)28-22-7-4-15(10-20(22)26(19)29-21)16-5-9-23-24(11-16)32-14-31-23/h4-12,29H,13-14H2,1-3H3,(H,28,30)
InChIKeyCDJHDUWBHOMESI-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.02
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 71699544) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID71699544
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESCC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(-c2ccc4c(c2)OCO4)cc1-3
InChIInChI=1S/C27H24N2O3/c1-27(2,3)17-6-8-21-18(12-17)19-13-25(30)28-22-7-4-15(10-20(22)26(19)29-21)16-5-9-23-24(11-16)32-14-31-23/h4-12,29H,13-14H2,1-3H3,(H,28,30)
InChIKeyCDJHDUWBHOMESI-UHFFFAOYSA-N
XLogP6.02
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 71699544) is 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(-c2ccc4c(c2)OCO4)cc1-3.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is CDJHDUWBHOMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-27(2,3)17-6-8-21-18(12-17)19-13-25(30)28-22-7-4-15(10-20(22)26(19)29-21)16-5-9-23-24(11-16)32-14-31-23/h4-12,29H,13-14H2,1-3H3,(H,28,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 424.50 g/mol, XLogP of 6.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 71699544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).