(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

C14H21N3O — CID 10658150

IUPAC(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1cccc(CN2CCN(C)C[C@@H](N)C2=O)c1
InChIInChI=1S/C14H21N3O/c1-11-4-3-5-12(8-11)9-17-7-6-16(2)10-13(15)14(17)18/h3-5,8,13H,6-7,9-10,15H2,1-2H3/t13-/m1/s1
InChIKeyQDUSKFXCSROAEO-CYBMUJFWSA-N
MW247.34 g/mol
LogP0.60
Rot. Bonds2

About (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 10658150) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID10658150
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1cccc(CN2CCN(C)C[C@@H](N)C2=O)c1
InChIInChI=1S/C14H21N3O/c1-11-4-3-5-12(8-11)9-17-7-6-16(2)10-13(15)14(17)18/h3-5,8,13H,6-7,9-10,15H2,1-2H3/t13-/m1/s1
InChIKeyQDUSKFXCSROAEO-CYBMUJFWSA-N
XLogP0.60
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methyl-6-oxopiperidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 138382775
1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
CID 95142391
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
N-benzyl-N-methyl-2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063930
5-(aminomethyl)-3-[(3-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 82023087
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
5-methyl-1-[(3-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 76875693
1-(2-aminophenyl)-3-[(3-methylphenyl)methyl]imidazolidin-2-one
CID 115512911
N-(cyclohexylmethyl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
CID 119065622
(5aR,9aR)-4-[(3-methylphenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419381
4-[1-(2-aminoethyl)triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one;hydrochloride
CID 154891465
3-amino-1-benzylpyrrolidin-2-one
CID 47002372

Frequently Asked Questions

What is the IUPAC name of (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one (CID 10658150) is (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one is Cc1cccc(CN2CCN(C)C[C@@H](N)C2=O)c1.
What is the InChIKey of (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is QDUSKFXCSROAEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-4-3-5-12(8-11)9-17-7-6-16(2)10-13(15)14(17)18/h3-5,8,13H,6-7,9-10,15H2,1-2H3/t13-/m1/s1.
What are the key properties of (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 247.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 10658150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).