2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide

C20H19BrN4O2 — CID 627078

IUPAC2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrN4O2/c1-13(2)23-24-18(26)12-25-17-9-8-15(21)10-16(17)20(22-11-19(25)27)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,24,26)
InChIKeyBDQJAGMTUHCTBI-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.15
Rot. Bonds4

About 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide

2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide (PubChem CID 627078) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide
PubChem CID627078
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C20H19BrN4O2/c1-13(2)23-24-18(26)12-25-17-9-8-15(21)10-16(17)20(22-11-19(25)27)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,24,26)
InChIKeyBDQJAGMTUHCTBI-UHFFFAOYSA-N
XLogP3.15
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide (CID 627078) is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide is CC(C)=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide?
The InChIKey is BDQJAGMTUHCTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c1-13(2)23-24-18(26)12-25-17-9-8-15(21)10-16(17)20(22-11-19(25)27)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide?
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide has a molecular weight of 427.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 627078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).