3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one

C19H17NO2 — CID 10334459

IUPAC3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one
SMILESCC(=O)c1ccc2c(c1)CN1C(=O)c3ccccc3C1CC2
InChIInChI=1S/C19H17NO2/c1-12(21)14-7-6-13-8-9-18-16-4-2-3-5-17(16)19(22)20(18)11-15(13)10-14/h2-7,10,18H,8-9,11H2,1H3
InChIKeyHAVZRRZCIOHDEC-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.53
Rot. Bonds1

About 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one

3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one (PubChem CID 10334459) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one.

Molecular Properties

Compound Name3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one
PubChem CID10334459
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one
SMILESCC(=O)c1ccc2c(c1)CN1C(=O)c3ccccc3C1CC2
InChIInChI=1S/C19H17NO2/c1-12(21)14-7-6-13-8-9-18-16-4-2-3-5-17(16)19(22)20(18)11-15(13)10-14/h2-7,10,18H,8-9,11H2,1H3
InChIKeyHAVZRRZCIOHDEC-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one?
The IUPAC name of 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one (CID 10334459) is 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one.
What is the SMILES notation for 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one?
The canonical SMILES for 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one is CC(=O)c1ccc2c(c1)CN1C(=O)c3ccccc3C1CC2.
What is the InChIKey of 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one?
The InChIKey is HAVZRRZCIOHDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-12(21)14-7-6-13-8-9-18-16-4-2-3-5-17(16)19(22)20(18)11-15(13)10-14/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one?
3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one has a molecular weight of 291.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one is sourced from PubChem (CID 10334459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).