3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione

C13H14N2O4 — CID 115587404

IUPAC3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2cc3c(cc2c1=O)OCCCO3
InChIInChI=1S/C13H14N2O4/c1-2-15-12(16)8-6-10-11(19-5-3-4-18-10)7-9(8)14-13(15)17/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyCENFOUZZHFOFQZ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.87
Rot. Bonds1

About 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione

3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione (PubChem CID 115587404) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione
PubChem CID115587404
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2cc3c(cc2c1=O)OCCCO3
InChIInChI=1S/C13H14N2O4/c1-2-15-12(16)8-6-10-11(19-5-3-4-18-10)7-9(8)14-13(15)17/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyCENFOUZZHFOFQZ-UHFFFAOYSA-N
XLogP0.87
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione with MolForge

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
6-chloro-3-ethyl-1H-quinazoline-2,4-dione
CID 94075078
7-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 55813211
7-chloro-3-ethyl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 168900207
3-ethyl-6-nitro-1H-quinazoline-2,4-dione
CID 115587409
3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 57331406
7-propyl-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-9-one
CID 43667939
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
6,7-diethoxy-3-(oxolan-2-ylmethyl)-1H-quinazoline-2,4-dione
CID 4298608
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 27373586
3-ethyl-6-thiophen-2-yl-1H-quinazoline-2,4-dione
CID 115587417
7-[2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5H-[1,3]dioxolo[4,5-g]quinazoline-6,8-dione
CID 50758417

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione?
The IUPAC name of 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione (CID 115587404) is 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione.
What is the SMILES notation for 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione?
The canonical SMILES for 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione is CCn1c(=O)[nH]c2cc3c(cc2c1=O)OCCCO3.
What is the InChIKey of 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione?
The InChIKey is CENFOUZZHFOFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-15-12(16)8-6-10-11(19-5-3-4-18-10)7-9(8)14-13(15)17/h6-7H,2-5H2,1H3,(H,14,17).
What are the key properties of 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione?
3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione has a molecular weight of 262.26 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione is sourced from PubChem (CID 115587404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).