(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid

C20H19NO3 — CID 7083229

IUPAC(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid
SMILESC[C@@H]1c2ccccc2[C@@H](C)C[C@@H]2c3cccc(C(=O)O)c3C(=O)N12
InChIInChI=1S/C20H19NO3/c1-11-10-17-15-8-5-9-16(20(23)24)18(15)19(22)21(17)12(2)14-7-4-3-6-13(11)14/h3-9,11-12,17H,10H2,1-2H3,(H,23,24)/t11-,12+,17+/m0/s1
InChIKeyKOXAUIJMWHCIOC-XWCIJXRUSA-N
MW321.38 g/mol
LogP4.15
Rot. Bonds1

About (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid

(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid (PubChem CID 7083229) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid
PubChem CID7083229
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid
SMILESC[C@@H]1c2ccccc2[C@@H](C)C[C@@H]2c3cccc(C(=O)O)c3C(=O)N12
InChIInChI=1S/C20H19NO3/c1-11-10-17-15-8-5-9-16(20(23)24)18(15)19(22)21(17)12(2)14-7-4-3-6-13(11)14/h3-9,11-12,17H,10H2,1-2H3,(H,23,24)/t11-,12+,17+/m0/s1
InChIKeyKOXAUIJMWHCIOC-XWCIJXRUSA-N
XLogP4.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
The IUPAC name of (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid (CID 7083229) is (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid.
What is the SMILES notation for (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
The canonical SMILES for (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid is C[C@@H]1c2ccccc2[C@@H](C)C[C@@H]2c3cccc(C(=O)O)c3C(=O)N12.
What is the InChIKey of (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
The InChIKey is KOXAUIJMWHCIOC-XWCIJXRUSA-N. The full InChI is InChI=1S/C20H19NO3/c1-11-10-17-15-8-5-9-16(20(23)24)18(15)19(22)21(17)12(2)14-7-4-3-6-13(11)14/h3-9,11-12,17H,10H2,1-2H3,(H,23,24)/t11-,12+,17+/m0/s1.
What are the key properties of (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid?
(5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11bR,13S)-5,13-dimethyl-7-oxo-5,11b,12,13-tetrahydroisoindolo[2,1-b][2]benzazepine-8-carboxylic acid is sourced from PubChem (CID 7083229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).