7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde

C17H19NO4 — CID 18802226

IUPAC7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde
SMILESCC(C)Cn1c(=O)c(C=O)cc2cc3c(cc21)OCCCO3
InChIInChI=1S/C17H19NO4/c1-11(2)9-18-14-8-16-15(21-4-3-5-22-16)7-12(14)6-13(10-19)17(18)20/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyKBAHBVAYFTXXQL-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.63
Rot. Bonds3

About 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde

7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde (PubChem CID 18802226) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde.

Molecular Properties

Compound Name7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde
PubChem CID18802226
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde
SMILESCC(C)Cn1c(=O)c(C=O)cc2cc3c(cc21)OCCCO3
InChIInChI=1S/C17H19NO4/c1-11(2)9-18-14-8-16-15(21-4-3-5-22-16)7-12(14)6-13(10-19)17(18)20/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyKBAHBVAYFTXXQL-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde?
The IUPAC name of 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde (CID 18802226) is 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde.
What is the SMILES notation for 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde?
The canonical SMILES for 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde is CC(C)Cn1c(=O)c(C=O)cc2cc3c(cc21)OCCCO3.
What is the InChIKey of 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde?
The InChIKey is KBAHBVAYFTXXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(2)9-18-14-8-16-15(21-4-3-5-22-16)7-12(14)6-13(10-19)17(18)20/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde?
7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde has a molecular weight of 301.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropyl)-8-oxo-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-9-carbaldehyde is sourced from PubChem (CID 18802226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).