8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one

C13H7ClN4O2 — CID 169326410

IUPAC8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILES[N-]=[N+]=Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C13H7ClN4O2/c14-7-1-3-12-10(5-7)16-13(19)9-6-8(17-18-15)2-4-11(9)20-12/h1-6H,(H,16,19)
InChIKeyCYJIPRKHIDKKIC-UHFFFAOYSA-N
MW286.68 g/mol
LogP4.64
Rot. Bonds1

About 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one

8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 169326410) has the molecular formula C13H7ClN4O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID169326410
Molecular FormulaC13H7ClN4O2
Molecular Weight286.68 g/mol
Exact Mass286.03
IUPAC Name8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILES[N-]=[N+]=Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C13H7ClN4O2/c14-7-1-3-12-10(5-7)16-13(19)9-6-8(17-18-15)2-4-11(9)20-12/h1-6H,(H,16,19)
InChIKeyCYJIPRKHIDKKIC-UHFFFAOYSA-N
XLogP4.64
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-Chlorodibenz(b,f)-1,4-oxazepin-11(10H)-one
CID 76619
O-(o-Aminophenoxy)benzoic acid lactam
CID 72374
2-Amino-10-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453925
2-amino-10-ethyldibenzo[b,f][1,4]oxazepin-11(10H)-one
CID 453926
6-(3-chloro-6-oxobenzo[b][1,4]benzoxazepin-5-yl)-N-hydroxyhexanamide
CID 11848287
2-chlorodibenz[b,f][1,4]oxazepin-11(10H)-one
CID 13000266
N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzamide
CID 483833
2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 3744539
3-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 3832522
N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide
CID 2953683
N-[2-[4-chloro-2-[(2-ethoxybenzoyl)amino]phenoxy]phenyl]-2-ethoxybenzamide
CID 16093799
Benzanilide, 3'-chloro-2-(2-(diethylamino)ethoxy)-
CID 87320

Frequently Asked Questions

What is the IUPAC name of 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 169326410) is 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one is [N-]=[N+]=Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2.
What is the InChIKey of 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is CYJIPRKHIDKKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O2/c14-7-1-3-12-10(5-7)16-13(19)9-6-8(17-18-15)2-4-11(9)20-12/h1-6H,(H,16,19).
What are the key properties of 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one?
8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 286.68 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azido-3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 169326410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).