5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid

C21H21NO3 — CID 3570913

IUPAC5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid
SMILESCC1c2ccccc2C(C)(C)CC2c3cccc(C(=O)O)c3C(=O)N12
InChIInChI=1S/C21H21NO3/c1-12-13-7-4-5-10-16(13)21(2,3)11-17-14-8-6-9-15(20(24)25)18(14)19(23)22(12)17/h4-10,12,17H,11H2,1-3H3,(H,24,25)
InChIKeyNQBARXGSXIAIJK-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.32
Rot. Bonds1

About 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid

5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid (PubChem CID 3570913) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid
PubChem CID3570913
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid
SMILESCC1c2ccccc2C(C)(C)CC2c3cccc(C(=O)O)c3C(=O)N12
InChIInChI=1S/C21H21NO3/c1-12-13-7-4-5-10-16(13)21(2,3)11-17-14-8-6-9-15(20(24)25)18(14)19(23)22(12)17/h4-10,12,17H,11H2,1-3H3,(H,24,25)
InChIKeyNQBARXGSXIAIJK-UHFFFAOYSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
The IUPAC name of 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid (CID 3570913) is 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid.
What is the SMILES notation for 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
The canonical SMILES for 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid is CC1c2ccccc2C(C)(C)CC2c3cccc(C(=O)O)c3C(=O)N12.
What is the InChIKey of 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
The InChIKey is NQBARXGSXIAIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-12-13-7-4-5-10-16(13)21(2,3)11-17-14-8-6-9-15(20(24)25)18(14)19(23)22(12)17/h4-10,12,17H,11H2,1-3H3,(H,24,25).
What are the key properties of 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,13-trimethyl-7-oxo-11b,12-dihydro-5H-isoindolo[2,1-b][2]benzazepine-8-carboxylic acid is sourced from PubChem (CID 3570913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).