2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one

C18H22N2O3 — CID 71921550

IUPAC2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one
SMILESCCC1CN(C)c2ccccc2CN1Cc1cc(=O)c(O)co1
InChIInChI=1S/C18H22N2O3/c1-3-14-10-19(2)16-7-5-4-6-13(16)9-20(14)11-15-8-17(21)18(22)12-23-15/h4-8,12,14,22H,3,9-11H2,1-2H3
InChIKeyDRZAGZMASPUSFB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.58
Rot. Bonds3

About 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one

2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one (PubChem CID 71921550) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one
PubChem CID71921550
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one
SMILESCCC1CN(C)c2ccccc2CN1Cc1cc(=O)c(O)co1
InChIInChI=1S/C18H22N2O3/c1-3-14-10-19(2)16-7-5-4-6-13(16)9-20(14)11-15-8-17(21)18(22)12-23-15/h4-8,12,14,22H,3,9-11H2,1-2H3
InChIKeyDRZAGZMASPUSFB-UHFFFAOYSA-N
XLogP2.58
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one (CID 71921550) is 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one is CCC1CN(C)c2ccccc2CN1Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one?
The InChIKey is DRZAGZMASPUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-14-10-19(2)16-7-5-4-6-13(16)9-20(14)11-15-8-17(21)18(22)12-23-15/h4-8,12,14,22H,3,9-11H2,1-2H3.
What are the key properties of 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one?
2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one has a molecular weight of 314.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 71921550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).