3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride

C22H20Cl2N4O3 — CID 45261551

IUPAC3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
SMILESCl.O=C(CCc1cccnc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O3.ClH/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15;/h1-6,8-9,11-13H,7,10,14H2,(H,25,28)(H,26,29);1H
InChIKeyBUSQIWNHFUBIIJ-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.64
Rot. Bonds3

About 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride

3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride (PubChem CID 45261551) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
PubChem CID45261551
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
SMILESCl.O=C(CCc1cccnc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O3.ClH/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15;/h1-6,8-9,11-13H,7,10,14H2,(H,25,28)(H,26,29);1H
InChIKeyBUSQIWNHFUBIIJ-UHFFFAOYSA-N
XLogP4.64
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;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

SC 51089
CID 132748
SC-51089 Hydrate
CID 71312004
SC 51089 (free base)
CID 132749
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[2,2-difluoro-3-hydroxy-1-oxo-3-(2-pyridinyl)propyl]hydrazide
CID 14976003
8-chlorodibenz[b,f][1,41oxazepine-10(11H)-carboxylic acid, 2-[2,2-difluoro-3-hydroxy-1-oxo-3-(2-pyridinyl)propyl]hydrazide, monohydrochloride
CID 45261542
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(2-pyridinyl)propyl]hydrazide, monohydrochloride
CID 45261552
N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide
CID 10669894
N-(3-chlorophenyl)pyrido[2,3-b][1,4]benzoxazepine-5(6H)-carboxamide
CID 16011652
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(3-pyridinyl)-2E-propenyl]hydrazide
CID 14975986
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-4-(4-pyridinyl)butyl]hydrazide
CID 14975995
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)carboxylic acid, 2-[1-oxo-3-(2-pyridinyl)propyl]hydrazide
CID 14975985
3-chloro-N'-[3-(1-oxidopyridin-1-ium-4-yl)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
CID 14976005

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
The IUPAC name of 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride (CID 45261551) is 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride.
What is the SMILES notation for 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
The canonical SMILES for 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride is Cl.O=C(CCc1cccnc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
The InChIKey is BUSQIWNHFUBIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3.ClH/c23-17-8-9-20-18(12-17)27(14-16-5-1-2-6-19(16)30-20)22(29)26-25-21(28)10-7-15-4-3-11-24-13-15;/h1-6,8-9,11-13H,7,10,14H2,(H,25,28)(H,26,29);1H.
What are the key properties of 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride has a molecular weight of 459.33 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(3-pyridin-3-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride is sourced from PubChem (CID 45261551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).