[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate

C19H17FN2O4 — CID 150951794

IUPAC[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2F)c2cc(C(C)O)ccc2NC1=O
InChIInChI=1S/C19H17FN2O4/c1-10(23)12-7-8-16-14(9-12)17(13-5-3-4-6-15(13)20)22-19(18(25)21-16)26-11(2)24/h3-10,19,23H,1-2H3,(H,21,25)
InChIKeyLKGGVWGDQOJIGN-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.56
Rot. Bonds3

About [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate

[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate (PubChem CID 150951794) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
PubChem CID150951794
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2F)c2cc(C(C)O)ccc2NC1=O
InChIInChI=1S/C19H17FN2O4/c1-10(23)12-7-8-16-14(9-12)17(13-5-3-4-6-15(13)20)22-19(18(25)21-16)26-11(2)24/h3-10,19,23H,1-2H3,(H,21,25)
InChIKeyLKGGVWGDQOJIGN-UHFFFAOYSA-N
XLogP2.56
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate (CID 150951794) is [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate is CC(=O)OC1N=C(c2ccccc2F)c2cc(C(C)O)ccc2NC1=O.
What is the InChIKey of [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is LKGGVWGDQOJIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-10(23)12-7-8-16-14(9-12)17(13-5-3-4-6-15(13)20)22-19(18(25)21-16)26-11(2)24/h3-10,19,23H,1-2H3,(H,21,25).
What are the key properties of [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate has a molecular weight of 356.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 150951794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).