5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride

C17H18ClN3O4 — CID 171340567

IUPAC5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
SMILESCl.NCCCCN1C(=O)c2ccccc2Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H17N3O4.ClH/c18-9-3-4-10-19-14-8-7-12(20(22)23)11-16(14)24-15-6-2-1-5-13(15)17(19)21;/h1-2,5-8,11H,3-4,9-10,18H2;1H
InChIKeyZJWQKHCYUSXGNI-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.51
Rot. Bonds5

About 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride

5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride (PubChem CID 171340567) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
PubChem CID171340567
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
SMILESCl.NCCCCN1C(=O)c2ccccc2Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H17N3O4.ClH/c18-9-3-4-10-19-14-8-7-12(20(22)23)11-16(14)24-15-6-2-1-5-13(15)17(19)21;/h1-2,5-8,11H,3-4,9-10,18H2;1H
InChIKeyZJWQKHCYUSXGNI-UHFFFAOYSA-N
XLogP3.51
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride 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

2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 86006715
(2E)-4-(3-aminopropyl)-6-nitro-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862244
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
CID 162171519
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
CID 164683052
4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82142332
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride?
The IUPAC name of 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride (CID 171340567) is 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride.
What is the SMILES notation for 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride?
The canonical SMILES for 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride is Cl.NCCCCN1C(=O)c2ccccc2Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride?
The InChIKey is ZJWQKHCYUSXGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4.ClH/c18-9-3-4-10-19-14-8-7-12(20(22)23)11-16(14)24-15-6-2-1-5-13(15)17(19)21;/h1-2,5-8,11H,3-4,9-10,18H2;1H.
What are the key properties of 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride?
5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride has a molecular weight of 363.80 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride is sourced from PubChem (CID 171340567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).