N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide

C22H15F4N5O2 — CID 155764983

IUPACN'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide
SMILESCC(=O)NN(c1c(F)c(F)nc(F)c1F)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C22H15F4N5O2/c1-11(32)30-31(18-15(23)19(25)29-20(26)16(18)24)21-22(33)27-14-10-6-5-9-13(14)17(28-21)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,27,33)(H,30,32)/t21-/m0/s1
InChIKeyFYCBBPDZHKWFAU-NRFANRHFSA-N
MW457.39 g/mol
LogP3.31
Rot. Bonds4

About N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide

N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide (PubChem CID 155764983) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide.

Molecular Properties

Compound NameN'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide
PubChem CID155764983
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC NameN'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide
SMILESCC(=O)NN(c1c(F)c(F)nc(F)c1F)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C22H15F4N5O2/c1-11(32)30-31(18-15(23)19(25)29-20(26)16(18)24)21-22(33)27-14-10-6-5-9-13(14)17(28-21)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,27,33)(H,30,32)/t21-/m0/s1
InChIKeyFYCBBPDZHKWFAU-NRFANRHFSA-N
XLogP3.31
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide?
The IUPAC name of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide (CID 155764983) is N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide.
What is the SMILES notation for N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide?
The canonical SMILES for N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide is CC(=O)NN(c1c(F)c(F)nc(F)c1F)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide?
The InChIKey is FYCBBPDZHKWFAU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c1-11(32)30-31(18-15(23)19(25)29-20(26)16(18)24)21-22(33)27-14-10-6-5-9-13(14)17(28-21)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,27,33)(H,30,32)/t21-/m0/s1.
What are the key properties of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide?
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide has a molecular weight of 457.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-N'-(2,3,5,6-tetrafluoro-4-pyridinyl)acetohydrazide is sourced from PubChem (CID 155764983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).