10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one

C19H19NO3 — CID 10662667

IUPAC10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one
SMILESCOc1cc2c(cc1OC)CC1c3ccccc3C(=O)N1CC2
InChIInChI=1S/C19H19NO3/c1-22-17-10-12-7-8-20-16(9-13(12)11-18(17)23-2)14-5-3-4-6-15(14)19(20)21/h3-6,10-11,16H,7-9H2,1-2H3
InChIKeyKOAOVJMBXBMBPM-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.00
Rot. Bonds2

About 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one

10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one (PubChem CID 10662667) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one.

Molecular Properties

Compound Name10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one
PubChem CID10662667
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one
SMILESCOc1cc2c(cc1OC)CC1c3ccccc3C(=O)N1CC2
InChIInChI=1S/C19H19NO3/c1-22-17-10-12-7-8-20-16(9-13(12)11-18(17)23-2)14-5-3-4-6-15(14)19(20)21/h3-6,10-11,16H,7-9H2,1-2H3
InChIKeyKOAOVJMBXBMBPM-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one?
The IUPAC name of 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one (CID 10662667) is 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one.
What is the SMILES notation for 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one?
The canonical SMILES for 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one is COc1cc2c(cc1OC)CC1c3ccccc3C(=O)N1CC2.
What is the InChIKey of 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one?
The InChIKey is KOAOVJMBXBMBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-17-10-12-7-8-20-16(9-13(12)11-18(17)23-2)14-5-3-4-6-15(14)19(20)21/h3-6,10-11,16H,7-9H2,1-2H3.
What are the key properties of 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one?
10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one has a molecular weight of 309.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-7,8,13,13a-tetrahydroisoindolo[1,2-b][3]benzazepin-5-one is sourced from PubChem (CID 10662667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).