4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide

C22H19ClFN5O — CID 67859545

IUPAC4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide
SMILESNNC1Nc2ccccc2C(c2ccccc2F)=NC1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN5O/c23-14-11-9-13(10-12-14)22(30)28-20-21(29-25)26-18-8-4-2-6-16(18)19(27-20)15-5-1-3-7-17(15)24/h1-12,20-21,26,29H,25H2,(H,28,30)
InChIKeyODYRFDSXQKFJPE-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide

4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 67859545) has the molecular formula C22H19ClFN5O and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide
PubChem CID67859545
Molecular FormulaC22H19ClFN5O
Molecular Weight423.88 g/mol
Exact Mass423.13
IUPAC Name4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide
SMILESNNC1Nc2ccccc2C(c2ccccc2F)=NC1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClFN5O/c23-14-11-9-13(10-12-14)22(30)28-20-21(29-25)26-18-8-4-2-6-16(18)19(27-20)15-5-1-3-7-17(15)24/h1-12,20-21,26,29H,25H2,(H,28,30)
InChIKeyODYRFDSXQKFJPE-UHFFFAOYSA-N
XLogP3.29
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide (CID 67859545) is 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide is NNC1Nc2ccccc2C(c2ccccc2F)=NC1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is ODYRFDSXQKFJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c23-14-11-9-13(10-12-14)22(30)28-20-21(29-25)26-18-8-4-2-6-16(18)19(27-20)15-5-1-3-7-17(15)24/h1-12,20-21,26,29H,25H2,(H,28,30).
What are the key properties of 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide?
4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 423.88 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 67859545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).