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

C22H18Cl2F2N4O4 — CID 45261542

IUPAC3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
SMILESCl.O=C(NNC(=O)C(F)(F)C(O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H17ClF2N4O4.ClH/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);1H
InChIKeyFVWSKALIYJXSLP-UHFFFAOYSA-N
MW511.31 g/mol
LogP4.38
Rot. Bonds3

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

3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride (PubChem CID 45261542) has the molecular formula C22H18Cl2F2N4O4 and a molecular weight of 511.31 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;hydrochloride.

Molecular Properties

Compound Name3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
PubChem CID45261542
Molecular FormulaC22H18Cl2F2N4O4
Molecular Weight511.31 g/mol
Exact Mass510.07
IUPAC Name3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride
SMILESCl.O=C(NNC(=O)C(F)(F)C(O)c1ccccn1)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C22H17ClF2N4O4.ClH/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);1H
InChIKeyFVWSKALIYJXSLP-UHFFFAOYSA-N
XLogP4.38
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.31
LogP ≤ 54.38
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;hydrochloride?
The IUPAC name of 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride (CID 45261542) is 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride.
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;hydrochloride?
The canonical SMILES for 3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is FVWSKALIYJXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4.ClH/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);1H.
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;hydrochloride?
3-chloro-N'-(2,2-difluoro-3-hydroxy-3-pyridin-2-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide;hydrochloride has a molecular weight of 511.31 g/mol, XLogP of 4.38, 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;hydrochloride is sourced from PubChem (CID 45261542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).