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

C22H17ClF2N4O4 — CID 14976003

IUPAC3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)C(O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H17ClF2N4O4/c23-14-8-9-18-16(11-14)29(12-13-5-1-2-7-17(13)33-18)21(32)28-27-20(31)22(24,25)19(30)15-6-3-4-10-26-15/h1-11,19,30H,12H2,(H,27,31)(H,28,32)
InChIKeyYVINUMWCWLPWOX-UHFFFAOYSA-N
MW474.85 g/mol
LogP3.96
Rot. Bonds3

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

3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 14976003) has the molecular formula C22H17ClF2N4O4 and a molecular weight of 474.85 g/mol. Its IUPAC name is 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID14976003
Molecular FormulaC22H17ClF2N4O4
Molecular Weight474.85 g/mol
Exact Mass474.09
IUPAC Name3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(NNC(=O)C(F)(F)C(O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H17ClF2N4O4/c23-14-8-9-18-16(11-14)29(12-13-5-1-2-7-17(13)33-18)21(32)28-27-20(31)22(24,25)19(30)15-6-3-4-10-26-15/h1-11,19,30H,12H2,(H,27,31)(H,28,32)
InChIKeyYVINUMWCWLPWOX-UHFFFAOYSA-N
XLogP3.96
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 14976003) is 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(NNC(=O)C(F)(F)C(O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is YVINUMWCWLPWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4/c23-14-8-9-18-16(11-14)29(12-13-5-1-2-7-17(13)33-18)21(32)28-27-20(31)22(24,25)19(30)15-6-3-4-10-26-15/h1-11,19,30H,12H2,(H,27,31)(H,28,32).
What are the key properties of 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 474.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 14976003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).