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

C18H24N6O2 — CID 97483519

IUPAC2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC[C@@H]1CN(c2ncccn2)Cc2cncn2C1)N1CCCC1
InChIInChI=1S/C18H24N6O2/c25-17(22-6-1-2-7-22)13-26-12-15-9-23(18-20-4-3-5-21-18)11-16-8-19-14-24(16)10-15/h3-5,8,14-15H,1-2,6-7,9-13H2/t15-/m1/s1
InChIKeyXSOKVBROBDKISE-OAHLLOKOSA-N
MW356.43 g/mol
LogP0.95
Rot. Bonds5

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

2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97483519) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
PubChem CID97483519
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COC[C@@H]1CN(c2ncccn2)Cc2cncn2C1)N1CCCC1
InChIInChI=1S/C18H24N6O2/c25-17(22-6-1-2-7-22)13-26-12-15-9-23(18-20-4-3-5-21-18)11-16-8-19-14-24(16)10-15/h3-5,8,14-15H,1-2,6-7,9-13H2/t15-/m1/s1
InChIKeyXSOKVBROBDKISE-OAHLLOKOSA-N
XLogP0.95
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155853218
2-Methoxy-1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467284
2-[(8-Acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131644419
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131648100
2-Ethoxy-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131649346
N,N-dimethyl-2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxy]acetamide
CID 134076021
(6S)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97389197
(6R)-8-pyrimidin-2-yl-6-(2-pyrrolidin-1-ylethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97389198
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 97405231
[(3R)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97405485
[(3S)-oxolan-3-yl]-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97405486
2-Ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97405526

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone (CID 97483519) is 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone is O=C(COC[C@@H]1CN(c2ncccn2)Cc2cncn2C1)N1CCCC1.
What is the InChIKey of 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is XSOKVBROBDKISE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-17(22-6-1-2-7-22)13-26-12-15-9-23(18-20-4-3-5-21-18)11-16-8-19-14-24(16)10-15/h3-5,8,14-15H,1-2,6-7,9-13H2/t15-/m1/s1.
What are the key properties of 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone?
2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 356.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97483519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).