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

C22H17ClN4O3 — CID 14975986

IUPAC3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(/C=C/c1cccnc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H17ClN4O3/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/h1-13H,14H2,(H,25,28)(H,26,29)/b10-7+
InChIKeyTZOMZXZRQORLEN-JXMROGBWSA-N
MW420.86 g/mol
LogP4.30
Rot. Bonds2

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

3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 14975986) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID14975986
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(/C=C/c1cccnc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H17ClN4O3/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/h1-13H,14H2,(H,25,28)(H,26,29)/b10-7+
InChIKeyTZOMZXZRQORLEN-JXMROGBWSA-N
XLogP4.30
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide 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-4-(4-pyridinyl)butyl]hydrazide
CID 14975995
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(3-pyridinyl)propyl]hydrazide, monohydrochloride
CID 45261551
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'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 14975986) is 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(/C=C/c1cccnc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is TZOMZXZRQORLEN-JXMROGBWSA-N. The full InChI is InChI=1S/C22H17ClN4O3/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/h1-13H,14H2,(H,25,28)(H,26,29)/b10-7+.
What are the key properties of 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 420.86 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(E)-3-pyridin-3-ylprop-2-enoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 14975986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).