2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate

C19H17NO4 — CID 714766

IUPAC2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIInChI=1S/C19H17NO4/c1-2-17(21)24-12-11-20-18(22)15-9-5-3-7-13(15)14-8-4-6-10-16(14)19(20)23/h3-10H,2,11-12H2,1H3
InChIKeyWATSLEALHJWBAC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.47
Rot. Bonds4

About 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate

2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate (PubChem CID 714766) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate.

Molecular Properties

Compound Name2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate
PubChem CID714766
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIInChI=1S/C19H17NO4/c1-2-17(21)24-12-11-20-18(22)15-9-5-3-7-13(15)14-8-4-6-10-16(14)19(20)23/h3-10H,2,11-12H2,1H3
InChIKeyWATSLEALHJWBAC-UHFFFAOYSA-N
XLogP2.47
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate?
The IUPAC name of 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate (CID 714766) is 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate.
What is the SMILES notation for 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate?
The canonical SMILES for 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate is CCC(=O)OCCn1c(=O)c2ccccc2c2ccccc2c1=O.
What is the InChIKey of 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate?
The InChIKey is WATSLEALHJWBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-17(21)24-12-11-20-18(22)15-9-5-3-7-13(15)14-8-4-6-10-16(14)19(20)23/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate?
2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)ethyl propanoate is sourced from PubChem (CID 714766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).