(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C13H21N3O — CID 97474949

IUPAC(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOC[C@H]1CN(C2CCC2)Cc2cncn2C1
InChIInChI=1S/C13H21N3O/c1-17-9-11-6-15(12-3-2-4-12)8-13-5-14-10-16(13)7-11/h5,10-12H,2-4,6-9H2,1H3/t11-/m0/s1
InChIKeyJOAKSVFAXPXOAP-NSHDSACASA-N
MW235.33 g/mol
LogP1.51
Rot. Bonds3

About (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97474949) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97474949
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOC[C@H]1CN(C2CCC2)Cc2cncn2C1
InChIInChI=1S/C13H21N3O/c1-17-9-11-6-15(12-3-2-4-12)8-13-5-14-10-16(13)7-11/h5,10-12H,2-4,6-9H2,1H3/t11-/m0/s1
InChIKeyJOAKSVFAXPXOAP-NSHDSACASA-N
XLogP1.51
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine with MolForge

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Related Compounds

1-[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97390179
7-(Oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467018
N-ethyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine
CID 118739065
1-[(3-Propan-2-ylimidazol-4-yl)methyl]-4-propyl-1,4-diazepane
CID 138000965
8-Cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155838117
8-(Cyclobutylmethyl)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850350
8-(2-methyl-2-morpholin-4-ylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 56914194
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine
CID 131658058
1-[6-(Cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
CID 131658467
N-ethyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine
CID 131658567
6-(cyclobutylmethoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-sulfonamide
CID 134690199
8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 12250975

Frequently Asked Questions

What is the IUPAC name of (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97474949) is (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is COC[C@H]1CN(C2CCC2)Cc2cncn2C1.
What is the InChIKey of (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is JOAKSVFAXPXOAP-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-17-9-11-6-15(12-3-2-4-12)8-13-5-14-10-16(13)7-11/h5,10-12H,2-4,6-9H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 235.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97474949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).