ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

C28H43N3O2 — CID 157349812

IUPACethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESC.CC.CC.CC.CC.Cc1nc(C(=O)O)c2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H15N3O2.4C2H6.CH4/c1-12-21-18(19(23)24)16-11-20-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)22(12)16;4*1-2;/h2-10H,11H2,1H3,(H,23,24);4*1-2H3;1H4
InChIKeyBHJZFLGZKZVQRI-UHFFFAOYSA-N
MW453.67 g/mol
LogP7.97
Rot. Bonds2

About ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid

ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 157349812) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
PubChem CID157349812
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Nameethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
SMILESC.CC.CC.CC.CC.Cc1nc(C(=O)O)c2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H15N3O2.4C2H6.CH4/c1-12-21-18(19(23)24)16-11-20-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)22(12)16;4*1-2;/h2-10H,11H2,1H3,(H,23,24);4*1-2H3;1H4
InChIKeyBHJZFLGZKZVQRI-UHFFFAOYSA-N
XLogP7.97
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid (CID 157349812) is ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is C.CC.CC.CC.CC.Cc1nc(C(=O)O)c2n1-c1ccccc1C(c1ccccc1)=NC2.
What is the InChIKey of ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is BHJZFLGZKZVQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2.4C2H6.CH4/c1-12-21-18(19(23)24)16-11-20-17(13-7-3-2-4-8-13)14-9-5-6-10-15(14)22(12)16;4*1-2;/h2-10H,11H2,1H3,(H,23,24);4*1-2H3;1H4.
What are the key properties of ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid?
ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 453.67 g/mol, XLogP of 7.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 157349812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).