[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone

C17H21N3O2 — CID 131695755

IUPAC[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone
SMILESCOCCC1CN(C(=O)c2ccccn2)Cc2cccn2C1
InChIInChI=1S/C17H21N3O2/c1-22-10-7-14-11-19-9-4-5-15(19)13-20(12-14)17(21)16-6-2-3-8-18-16/h2-6,8-9,14H,7,10-13H2,1H3
InChIKeyVUFPDCRVOZILSV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.19
Rot. Bonds4

About [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone

[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone (PubChem CID 131695755) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone
PubChem CID131695755
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone
SMILESCOCCC1CN(C(=O)c2ccccn2)Cc2cccn2C1
InChIInChI=1S/C17H21N3O2/c1-22-10-7-14-11-19-9-4-5-15(19)13-20(12-14)17(21)16-6-2-3-8-18-16/h2-6,8-9,14H,7,10-13H2,1H3
InChIKeyVUFPDCRVOZILSV-UHFFFAOYSA-N
XLogP2.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131696038
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-3-ylmethanone
CID 131695848
1-benzofuran-2-yl-[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 131695648
pyridin-2-yl-[4-(2-pyridin-2-yloxyethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 133144323
[3-(fluoromethyl)azetidin-1-yl]-pyridin-2-ylmethanone
CID 121184939
[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72898802
(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
(1-methylimidazol-4-yl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862642
[(7S)-1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 97468451
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
[3-(aminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 62063206

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone (CID 131695755) is [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone is COCCC1CN(C(=O)c2ccccn2)Cc2cccn2C1.
What is the InChIKey of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone?
The InChIKey is VUFPDCRVOZILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-10-7-14-11-19-9-4-5-15(19)13-20(12-14)17(21)16-6-2-3-8-18-16/h2-6,8-9,14H,7,10-13H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone?
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone has a molecular weight of 299.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 131695755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).