(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one

C13H16N4O2 — CID 95128023

IUPAC(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1Cc1ccc2nonc2c1
InChIInChI=1S/C13H16N4O2/c1-9-7-14-13(18)4-5-17(9)8-10-2-3-11-12(6-10)16-19-15-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,18)/t9-/m0/s1
InChIKeyHMSDQTVMUVDWDN-VIFPVBQESA-N
MW260.30 g/mol
LogP0.93
Rot. Bonds2

About (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one

(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one (PubChem CID 95128023) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
PubChem CID95128023
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1Cc1ccc2nonc2c1
InChIInChI=1S/C13H16N4O2/c1-9-7-14-13(18)4-5-17(9)8-10-2-3-11-12(6-10)16-19-15-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,18)/t9-/m0/s1
InChIKeyHMSDQTVMUVDWDN-VIFPVBQESA-N
XLogP0.93
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one (CID 95128023) is (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one is C[C@H]1CNC(=O)CCN1Cc1ccc2nonc2c1.
What is the InChIKey of (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one?
The InChIKey is HMSDQTVMUVDWDN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-7-14-13(18)4-5-17(9)8-10-2-3-11-12(6-10)16-19-15-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,14,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one?
(2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one has a molecular weight of 260.30 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95128023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).