[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium

C15H17N2O3+ — CID 143587698

IUPAC[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium
SMILESCCc1ccc2c(c1)N(c1c([NH3+])c(=O)c1=O)CCCO2
InChIInChI=1S/C15H16N2O3/c1-2-9-4-5-11-10(8-9)17(6-3-7-20-11)13-12(16)14(18)15(13)19/h4-5,8H,2-3,6-7,16H2,1H3/p+1
InChIKeyYJGHVTVIHCADAT-UHFFFAOYSA-O
MW273.31 g/mol
LogP0.64
Rot. Bonds2

About [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium

[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium (PubChem CID 143587698) has the molecular formula C15H17N2O3+ and a molecular weight of 273.31 g/mol. Its IUPAC name is [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium.

Molecular Properties

Compound Name[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium
PubChem CID143587698
Molecular FormulaC15H17N2O3+
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium
SMILESCCc1ccc2c(c1)N(c1c([NH3+])c(=O)c1=O)CCCO2
InChIInChI=1S/C15H16N2O3/c1-2-9-4-5-11-10(8-9)17(6-3-7-20-11)13-12(16)14(18)15(13)19/h4-5,8H,2-3,6-7,16H2,1H3/p+1
InChIKeyYJGHVTVIHCADAT-UHFFFAOYSA-O
XLogP0.64
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[7-(aminomethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]-4-methylidenecyclobut-2-en-1-one
CID 143272961
(4R)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
CID 143588207
3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)cyclobutane-1,2-dione
CID 143587835
3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143679472
3-amino-4-(6-ethyl-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143345561
3-amino-4-[4,4-difluoro-7-(2-methylpropyl)-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[7-(2-methylpropyl)-4-oxo-1,3-dihydroisoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-amino-4-[8-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]cyclobut-3-ene-1,2-dione
CID 160808738
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
(Z)-3-amino-4-(6-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)hex-3-ene-2,5-dione;ethane
CID 143588155
2,3-dibromo-6,18-diethyl-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene
CID 134885244
7-ethyl-5-methyl-4H-1,3,5-benzodioxazepine
CID 143588706
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
(6-ethyl-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 82075648

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium?
The IUPAC name of [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium (CID 143587698) is [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium.
What is the SMILES notation for [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium?
The canonical SMILES for [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium is CCc1ccc2c(c1)N(c1c([NH3+])c(=O)c1=O)CCCO2.
What is the InChIKey of [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium?
The InChIKey is YJGHVTVIHCADAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O3/c1-2-9-4-5-11-10(8-9)17(6-3-7-20-11)13-12(16)14(18)15(13)19/h4-5,8H,2-3,6-7,16H2,1H3/p+1.
What are the key properties of [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium?
[2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium has a molecular weight of 273.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3,4-dioxocyclobuten-1-yl]azanium is sourced from PubChem (CID 143587698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).