2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione

C17H11NO4 — CID 15514411

IUPAC2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione
SMILESO=C1OCCNc2c1ccc1c2C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11NO4/c19-15-9-3-1-2-4-10(9)16(20)13-11(15)5-6-12-14(13)18-7-8-22-17(12)21/h1-6,18H,7-8H2
InChIKeyNJHZHZFFTQUTKX-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.04
Rot. Bonds

About 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione

2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione (PubChem CID 15514411) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione.

Molecular Properties

Compound Name2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione
PubChem CID15514411
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione
SMILESO=C1OCCNc2c1ccc1c2C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11NO4/c19-15-9-3-1-2-4-10(9)16(20)13-11(15)5-6-12-14(13)18-7-8-22-17(12)21/h1-6,18H,7-8H2
InChIKeyNJHZHZFFTQUTKX-UHFFFAOYSA-N
XLogP2.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione?
The IUPAC name of 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione (CID 15514411) is 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione.
What is the SMILES notation for 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione?
The canonical SMILES for 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione is O=C1OCCNc2c1ccc1c2C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione?
The InChIKey is NJHZHZFFTQUTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-15-9-3-1-2-4-10(9)16(20)13-11(15)5-6-12-14(13)18-7-8-22-17(12)21/h1-6,18H,7-8H2.
What are the key properties of 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione?
2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione has a molecular weight of 293.28 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-naphtho[2,3-i][4,1]benzoxazepine-5,8,13-trione is sourced from PubChem (CID 15514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).