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

C16H24N4O3 — CID 131644419

IUPAC2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1Cc2cncn2CC(COCC(=O)N2CCCC2)C1
InChIInChI=1S/C16H24N4O3/c1-13(21)19-7-14(8-20-12-17-6-15(20)9-19)10-23-11-16(22)18-4-2-3-5-18/h6,12,14H,2-5,7-11H2,1H3
InChIKeyDGABTXGVRCVABE-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.50
Rot. Bonds4

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

2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 131644419) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
PubChem CID131644419
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1Cc2cncn2CC(COCC(=O)N2CCCC2)C1
InChIInChI=1S/C16H24N4O3/c1-13(21)19-7-14(8-20-12-17-6-15(20)9-19)10-23-11-16(22)18-4-2-3-5-18/h6,12,14H,2-5,7-11H2,1H3
InChIKeyDGABTXGVRCVABE-UHFFFAOYSA-N
XLogP0.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97390227
N-ethyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine
CID 118739065
2-Ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118744940
1-(methoxyacetyl)-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane
CID 77086886
1-[(6S)-4-[(2,3-dimethylimidazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-2-methylpropan-1-one
CID 95718141
(1-Fluorocyclopropyl)-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 129555791
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844337
4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-11-isobutyryl-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
CID 56904345
N-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97416029
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one
CID 97466965
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131648100
2-[(8-Methylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131653913

Frequently Asked Questions

What is the IUPAC name of 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone (CID 131644419) is 2-[(8-acetyl-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-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone is CC(=O)N1Cc2cncn2CC(COCC(=O)N2CCCC2)C1.
What is the InChIKey of 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is DGABTXGVRCVABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-13(21)19-7-14(8-20-12-17-6-15(20)9-19)10-23-11-16(22)18-4-2-3-5-18/h6,12,14H,2-5,7-11H2,1H3.
What are the key properties of 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone?
2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 320.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-acetyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 131644419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).