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

C20H16Cl2N4O3 — CID 45261486

IUPAC3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
SMILESCl.O=C(NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21)c1cccnc1
InChIInChI=1S/C20H15ClN4O3.ClH/c21-15-7-8-18-16(10-15)25(12-14-4-1-2-6-17(14)28-18)20(27)24-23-19(26)13-5-3-9-22-11-13;/h1-11H,12H2,(H,23,26)(H,24,27);1H
InChIKeyDSSHBAPXZQNTNH-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.32
Rot. Bonds1

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

3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride (PubChem CID 45261486) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
PubChem CID45261486
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC Name3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
SMILESCl.O=C(NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21)c1cccnc1
InChIInChI=1S/C20H15ClN4O3.ClH/c21-15-7-8-18-16(10-15)25(12-14-4-1-2-6-17(14)28-18)20(27)24-23-19(26)13-5-3-9-22-11-13;/h1-11H,12H2,(H,23,26)(H,24,27);1H
InChIKeyDSSHBAPXZQNTNH-UHFFFAOYSA-N
XLogP4.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

SC 51089
CID 132748
SC-51089 Hydrate
CID 71312004
N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylcarbonyl)hydrazinecarbothioamide
CID 972336
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
8-chloro-6-(4-fluorobenzyl)pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one
CID 1211385
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-(2-ethylphenyl)acetamide
CID 16021248
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-(2-phenylpropyl)acetamide
CID 16021260
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-[(4-ethylphenyl)methyl]acetamide
CID 16021314
4-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-(4-methylbenzyl)butanamide
CID 16021344

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
The IUPAC name of 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride (CID 45261486) is 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride.
What is the SMILES notation for 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
The canonical SMILES for 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride is Cl.O=C(NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21)c1cccnc1.
What is the InChIKey of 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
The InChIKey is DSSHBAPXZQNTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3.ClH/c21-15-7-8-18-16(10-15)25(12-14-4-1-2-6-17(14)28-18)20(27)24-23-19(26)13-5-3-9-22-11-13;/h1-11H,12H2,(H,23,26)(H,24,27);1H.
What are the key properties of 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride?
3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride has a molecular weight of 431.28 g/mol, XLogP of 4.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(pyridine-3-carbonyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride is sourced from PubChem (CID 45261486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).