N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide

C19H17BrN4O3 — CID 627086

IUPACN'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide
SMILESCC(=O)NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H17BrN4O3/c1-12(25)22-23-17(26)11-24-16-8-7-14(20)9-15(16)19(21-10-18(24)27)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyMCEBWJSYSMPHGK-UHFFFAOYSA-N
MW429.27 g/mol
LogP1.80
Rot. Bonds3

About N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide

N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide (PubChem CID 627086) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide
PubChem CID627086
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC NameN'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide
SMILESCC(=O)NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C19H17BrN4O3/c1-12(25)22-23-17(26)11-24-16-8-7-14(20)9-15(16)19(21-10-18(24)27)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyMCEBWJSYSMPHGK-UHFFFAOYSA-N
XLogP1.80
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 12947024
Gidazepam
CID 121919
7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one
CID 76167
7-Bromo-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 627432
7-Bromo-3-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 625577
7-Bromo-5-(3-bromophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 633837
2-(6-Bromo-2-methyl-4-phenyl-3,4-dihydroquinazolin-3-yl)acetohydrazide
CID 2870196
7-bromo-5-phenyl-4-propionyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 2857771
1-(4-Bromo-phenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10073082
(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57938606
7-Bromo-5-p-tolyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 781348
2-(6-bromo-2,4-diphenylquinazolin-3(4H)-yl)acetohydrazide
CID 2870396

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide?
The IUPAC name of N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide (CID 627086) is N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide.
What is the SMILES notation for N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide?
The canonical SMILES for N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide is CC(=O)NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide?
The InChIKey is MCEBWJSYSMPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-12(25)22-23-17(26)11-24-16-8-7-14(20)9-15(16)19(21-10-18(24)27)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide?
N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide has a molecular weight of 429.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetohydrazide is sourced from PubChem (CID 627086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).