5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C21H19N3O4 — CID 2897781

IUPAC5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-13(25)23-18-7-3-2-5-16(18)22-17-6-4-8-19(26)20(17)21(23)14-9-11-15(12-10-14)24(27)28/h2-3,5,7,9-12,21-22H,4,6,8H2,1H3
InChIKeyYTHIZUDWNLXOKX-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.12
Rot. Bonds2

About 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2897781) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2897781
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c1-13(25)23-18-7-3-2-5-16(18)22-17-6-4-8-19(26)20(17)21(23)14-9-11-15(12-10-14)24(27)28/h2-3,5,7,9-12,21-22H,4,6,8H2,1H3
InChIKeyYTHIZUDWNLXOKX-UHFFFAOYSA-N
XLogP4.12
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 2897781) is 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YTHIZUDWNLXOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13(25)23-18-7-3-2-5-16(18)22-17-6-4-8-19(26)20(17)21(23)14-9-11-15(12-10-14)24(27)28/h2-3,5,7,9-12,21-22H,4,6,8H2,1H3.
What are the key properties of 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 377.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(4-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2897781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).