9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C20H15N2O5- — CID 163546240

IUPAC9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc(N([O-])O)cc3c2C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C20H15N2O5/c1-12-6-8-14(9-7-12)26-17-10-13(22(24)25)11-18-19(17)20(23)21-15-4-2-3-5-16(15)27-18/h2-11,24H,1H3,(H,21,23)/q-1
InChIKeySIGHZOZEWMZDKO-UHFFFAOYSA-N
MW363.35 g/mol
LogP4.84
Rot. Bonds3

About 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 163546240) has the molecular formula C20H15N2O5- and a molecular weight of 363.35 g/mol. Its IUPAC name is 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID163546240
Molecular FormulaC20H15N2O5-
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc(Oc2cc(N([O-])O)cc3c2C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C20H15N2O5/c1-12-6-8-14(9-7-12)26-17-10-13(22(24)25)11-18-19(17)20(23)21-15-4-2-3-5-16(15)27-18/h2-11,24H,1H3,(H,21,23)/q-1
InChIKeySIGHZOZEWMZDKO-UHFFFAOYSA-N
XLogP4.84
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 163546240) is 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc(Oc2cc(N([O-])O)cc3c2C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is SIGHZOZEWMZDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O5/c1-12-6-8-14(9-7-12)26-17-10-13(22(24)25)11-18-19(17)20(23)21-15-4-2-3-5-16(15)27-18/h2-11,24H,1H3,(H,21,23)/q-1.
What are the key properties of 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 363.35 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[hydroxy(oxido)amino]-7-(4-methylphenoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 163546240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).