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

C6H12N2O — CID 15023857

IUPAC(3S)-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1NCCCNC1=O
InChIInChI=1S/C6H12N2O/c1-5-6(9)8-4-2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyPPFMWEFKLWLFKX-YFKPBYRVSA-N
MW128.18 g/mol
LogP-0.52
Rot. Bonds

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

(3S)-3-methyl-1,4-diazepan-2-one (PubChem CID 15023857) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is (3S)-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1,4-diazepan-2-one
PubChem CID15023857
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name(3S)-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1NCCCNC1=O
InChIInChI=1S/C6H12N2O/c1-5-6(9)8-4-2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyPPFMWEFKLWLFKX-YFKPBYRVSA-N
XLogP-0.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-methyl-1,4-diazepan-2-one (CID 15023857) is (3S)-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-methyl-1,4-diazepan-2-one is C[C@@H]1NCCCNC1=O.
What is the InChIKey of (3S)-3-methyl-1,4-diazepan-2-one?
The InChIKey is PPFMWEFKLWLFKX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O/c1-5-6(9)8-4-2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (3S)-3-methyl-1,4-diazepan-2-one?
(3S)-3-methyl-1,4-diazepan-2-one has a molecular weight of 128.18 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 15023857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).