ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C19H18FN3O4 — CID 176810908

IUPACethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#CCOCCN1Cc2c(C(=O)OCC)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C19H18FN3O4/c1-3-8-26-9-7-22-11-16-17(19(25)27-4-2)21-12-23(16)15-6-5-13(20)10-14(15)18(22)24/h1,5-6,10,12H,4,7-9,11H2,2H3
InChIKeyVLCBNTHVNVCNJY-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.79
Rot. Bonds6

About ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 176810908) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID176810908
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Nameethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#CCOCCN1Cc2c(C(=O)OCC)ncn2-c2ccc(F)cc2C1=O
InChIInChI=1S/C19H18FN3O4/c1-3-8-26-9-7-22-11-16-17(19(25)27-4-2)21-12-23(16)15-6-5-13(20)10-14(15)18(22)24/h1,5-6,10,12H,4,7-9,11H2,2H3
InChIKeyVLCBNTHVNVCNJY-UHFFFAOYSA-N
XLogP1.79
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 176810908) is ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#CCOCCN1Cc2c(C(=O)OCC)ncn2-c2ccc(F)cc2C1=O.
What is the InChIKey of ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is VLCBNTHVNVCNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-3-8-26-9-7-22-11-16-17(19(25)27-4-2)21-12-23(16)15-6-5-13(20)10-14(15)18(22)24/h1,5-6,10,12H,4,7-9,11H2,2H3.
What are the key properties of ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-6-oxo-5-(2-prop-2-ynoxyethyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 176810908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).