8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C17H28N4O — CID 131647484

IUPAC8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cn2c(n1)CN(CC1CCOC1)CC(CN1CCCC1)C2
InChIInChI=1S/C17H28N4O/c1-2-6-19(5-1)10-16-11-20(9-15-3-8-22-14-15)13-17-18-4-7-21(17)12-16/h4,7,15-16H,1-3,5-6,8-14H2
InChIKeyPCQNUJGXYAWLLT-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.45
Rot. Bonds4

About 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 131647484) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID131647484
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cn2c(n1)CN(CC1CCOC1)CC(CN1CCCC1)C2
InChIInChI=1S/C17H28N4O/c1-2-6-19(5-1)10-16-11-20(9-15-3-8-22-14-15)13-17-18-4-7-21(17)12-16/h4,7,15-16H,1-3,5-6,8-14H2
InChIKeyPCQNUJGXYAWLLT-UHFFFAOYSA-N
XLogP1.45
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[[(6R)-8-[[(3S)-oxolan-3-yl]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine
CID 124521561
8-(oxolan-3-ylmethyl)-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076030
4-[[(6R)-8-[(3S)-oxolan-3-yl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine
CID 98817706
8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826652
1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
1-[[8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 134076058
8-(5-methylpyrimidin-2-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076046
(6S)-6-(pyrrolidin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepine
CID 97389285
2-ethoxy-1-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462833
2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118744940
furan-3-yl-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97462802
(5-cyclopropyl-1,2-oxazol-3-yl)-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131687603

Frequently Asked Questions

What is the IUPAC name of 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 131647484) is 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cn2c(n1)CN(CC1CCOC1)CC(CN1CCCC1)C2.
What is the InChIKey of 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is PCQNUJGXYAWLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-2-6-19(5-1)10-16-11-20(9-15-3-8-22-14-15)13-17-18-4-7-21(17)12-16/h4,7,15-16H,1-3,5-6,8-14H2.
What are the key properties of 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 304.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).