propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C16H16FN3O3 — CID 71521313

IUPACpropan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCC(C)OC(=O)c1ncn2c1CN(C)C(=O)c1c(F)cccc1-2
InChIInChI=1S/C16H16FN3O3/c1-9(2)23-16(22)14-12-7-19(3)15(21)13-10(17)5-4-6-11(13)20(12)8-18-14/h4-6,8-9H,7H2,1-3H3
InChIKeyHPSKCHKLLZVTJK-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.16
Rot. Bonds2

About propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71521313) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71521313
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Namepropan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCC(C)OC(=O)c1ncn2c1CN(C)C(=O)c1c(F)cccc1-2
InChIInChI=1S/C16H16FN3O3/c1-9(2)23-16(22)14-12-7-19(3)15(21)13-10(17)5-4-6-11(13)20(12)8-18-14/h4-6,8-9H,7H2,1-3H3
InChIKeyHPSKCHKLLZVTJK-UHFFFAOYSA-N
XLogP2.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71521313) is propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CC(C)OC(=O)c1ncn2c1CN(C)C(=O)c1c(F)cccc1-2.
What is the InChIKey of propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is HPSKCHKLLZVTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-9(2)23-16(22)14-12-7-19(3)15(21)13-10(17)5-4-6-11(13)20(12)8-18-14/h4-6,8-9H,7H2,1-3H3.
What are the key properties of propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71521313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).