3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

C22H19ClN4O3 — CID 14975985

IUPAC3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCc1ccccn1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O3/c23-16-8-10-20-18(13-16)27(14-15-5-1-2-7-19(15)30-20)22(29)26-25-21(28)11-9-17-6-3-4-12-24-17/h1-8,10,12-13H,9,11,14H2,(H,25,28)(H,26,29)
InChIKeyHCAHKBLMQDSIHG-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.22
Rot. Bonds3

About 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 14975985) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID14975985
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCc1ccccn1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H19ClN4O3/c23-16-8-10-20-18(13-16)27(14-15-5-1-2-7-19(15)30-20)22(29)26-25-21(28)11-9-17-6-3-4-12-24-17/h1-8,10,12-13H,9,11,14H2,(H,25,28)(H,26,29)
InChIKeyHCAHKBLMQDSIHG-UHFFFAOYSA-N
XLogP4.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 14975985) is 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(CCc1ccccn1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is HCAHKBLMQDSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c23-16-8-10-20-18(13-16)27(14-15-5-1-2-7-19(15)30-20)22(29)26-25-21(28)11-9-17-6-3-4-12-24-17/h1-8,10,12-13H,9,11,14H2,(H,25,28)(H,26,29).
What are the key properties of 3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-(3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 422.87 g/mol, XLogP of 4.22, 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-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 14975985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).