8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

C27H24N4O3 — CID 134309498

IUPAC8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=NCc2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C27H24N4O3/c1-17-13-27(2,14-17)18-9-10-21-20(12-18)25(19-6-3-4-7-22(19)31(32)33)28-15-23-26(29-16-30(21)23)24-8-5-11-34-24/h3-12,16-17H,13-15H2,1-2H3
InChIKeyRNHATRPMIYIWLR-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.08
Rot. Bonds4

About 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine

8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309498) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309498
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESCC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=NCc2c(-c4ccco4)ncn2-3)C1
InChIInChI=1S/C27H24N4O3/c1-17-13-27(2,14-17)18-9-10-21-20(12-18)25(19-6-3-4-7-22(19)31(32)33)28-15-23-26(29-16-30(21)23)24-8-5-11-34-24/h3-12,16-17H,13-15H2,1-2H3
InChIKeyRNHATRPMIYIWLR-UHFFFAOYSA-N
XLogP6.08
TPSA86.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309498) is 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=NCc2c(-c4ccco4)ncn2-3)C1.
What is the InChIKey of 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is RNHATRPMIYIWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17-13-27(2,14-17)18-9-10-21-20(12-18)25(19-6-3-4-7-22(19)31(32)33)28-15-23-26(29-16-30(21)23)24-8-5-11-34-24/h3-12,16-17H,13-15H2,1-2H3.
What are the key properties of 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 452.51 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).