(2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one

C13H24N2O — CID 70667283

IUPAC(2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one
SMILESCCC1=C(CC)NC(=O)[C@H](CC(C)C)NC1
InChIInChI=1S/C13H24N2O/c1-5-10-8-14-12(7-9(3)4)13(16)15-11(10)6-2/h9,12,14H,5-8H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyWXPWRBZYYNUEGC-LBPRGKRZSA-N
MW224.35 g/mol
LogP2.19
Rot. Bonds4

About (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one

(2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one (PubChem CID 70667283) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one.

Molecular Properties

Compound Name(2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one
PubChem CID70667283
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one
SMILESCCC1=C(CC)NC(=O)[C@H](CC(C)C)NC1
InChIInChI=1S/C13H24N2O/c1-5-10-8-14-12(7-9(3)4)13(16)15-11(10)6-2/h9,12,14H,5-8H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyWXPWRBZYYNUEGC-LBPRGKRZSA-N
XLogP2.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one?
The IUPAC name of (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one (CID 70667283) is (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one.
What is the SMILES notation for (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one?
The canonical SMILES for (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one is CCC1=C(CC)NC(=O)[C@H](CC(C)C)NC1.
What is the InChIKey of (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one?
The InChIKey is WXPWRBZYYNUEGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2O/c1-5-10-8-14-12(7-9(3)4)13(16)15-11(10)6-2/h9,12,14H,5-8H2,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one?
(2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one has a molecular weight of 224.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-diethyl-2-(2-methylpropyl)-1,2,4,7-tetrahydro-1,4-diazepin-3-one is sourced from PubChem (CID 70667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).