5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one

C18H19N3O4 — CID 27857

💊View drug profile → nitroxazepine
IUPAC5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one
SMILESCN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIInChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyCGYWLLGTCBIGSR-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.30
Rot. Bonds5

About 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one

5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one (PubChem CID 27857) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one
PubChem CID27857
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one
SMILESCN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIInChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyCGYWLLGTCBIGSR-UHFFFAOYSA-N
XLogP3.30
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one (CID 27857) is 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one is CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is CGYWLLGTCBIGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one?
5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 341.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 27857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).