[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone

C14H17N5O2 — CID 97474798

IUPAC[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
SMILESCOC[C@@H]1CN(C(=O)c2ncccn2)Cc2cncn2C1
InChIInChI=1S/C14H17N5O2/c1-21-9-11-6-18(8-12-5-15-10-19(12)7-11)14(20)13-16-3-2-4-17-13/h2-5,10-11H,6-9H2,1H3/t11-/m1/s1
InChIKeyBFKMWQVMZVHPFP-LLVKDONJSA-N
MW287.32 g/mol
LogP0.59
Rot. Bonds3

About [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone

[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone (PubChem CID 97474798) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
PubChem CID97474798
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
SMILESCOC[C@@H]1CN(C(=O)c2ncccn2)Cc2cncn2C1
InChIInChI=1S/C14H17N5O2/c1-21-9-11-6-18(8-12-5-15-10-19(12)7-11)14(20)13-16-3-2-4-17-13/h2-5,10-11H,6-9H2,1H3/t11-/m1/s1
InChIKeyBFKMWQVMZVHPFP-LLVKDONJSA-N
XLogP0.59
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97475308
1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 131645342
(E)-1-[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97474926
[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone
CID 133141690
1-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 131663263
2-(1-benzothiophen-3-yl)-1-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97477420
(3-methyl-1,2-oxazol-5-yl)-[(6R)-6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97477062
(6R)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97474950
[(6R)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylindazol-3-yl)methanone
CID 97475300
2-cyclopropyl-1-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 131641850
[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824495
[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 131650841

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone (CID 97474798) is [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone is COC[C@@H]1CN(C(=O)c2ncccn2)Cc2cncn2C1.
What is the InChIKey of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
The InChIKey is BFKMWQVMZVHPFP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-21-9-11-6-18(8-12-5-15-10-19(12)7-11)14(20)13-16-3-2-4-17-13/h2-5,10-11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone?
[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone has a molecular weight of 287.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97474798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).