1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one

C16H25N3O2 — CID 97474721

IUPAC1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
SMILESCCC(=O)N1Cc2cncn2C[C@H](COCC2CCC2)C1
InChIInChI=1S/C16H25N3O2/c1-2-16(20)18-7-14(11-21-10-13-4-3-5-13)8-19-12-17-6-15(19)9-18/h6,12-14H,2-5,7-11H2,1H3/t14-/m1/s1
InChIKeyURSIYTZVNCQZCG-CQSZACIVSA-N
MW291.39 g/mol
LogP2.07
Rot. Bonds5

About 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one

1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one (PubChem CID 97474721) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
PubChem CID97474721
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
SMILESCCC(=O)N1Cc2cncn2C[C@H](COCC2CCC2)C1
InChIInChI=1S/C16H25N3O2/c1-2-16(20)18-7-14(11-21-10-13-4-3-5-13)8-19-12-17-6-15(19)9-18/h6,12-14H,2-5,7-11H2,1H3/t14-/m1/s1
InChIKeyURSIYTZVNCQZCG-CQSZACIVSA-N
XLogP2.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
The IUPAC name of 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one (CID 97474721) is 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one is CCC(=O)N1Cc2cncn2C[C@H](COCC2CCC2)C1.
What is the InChIKey of 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
The InChIKey is URSIYTZVNCQZCG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-16(20)18-7-14(11-21-10-13-4-3-5-13)8-19-12-17-6-15(19)9-18/h6,12-14H,2-5,7-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(cyclobutylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one is sourced from PubChem (CID 97474721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).