cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone

C16H21N5O — CID 97413598

IUPACcyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
SMILESO=C(C1CCC1)N1CCCn2cnc(Cn3ccnc3)c2C1
InChIInChI=1S/C16H21N5O/c22-16(13-3-1-4-13)20-6-2-7-21-12-18-14(15(21)10-20)9-19-8-5-17-11-19/h5,8,11-13H,1-4,6-7,9-10H2
InChIKeyNZJQZEPREAHXGZ-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.66
Rot. Bonds3

About cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone

cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone (PubChem CID 97413598) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
PubChem CID97413598
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Namecyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
SMILESO=C(C1CCC1)N1CCCn2cnc(Cn3ccnc3)c2C1
InChIInChI=1S/C16H21N5O/c22-16(13-3-1-4-13)20-6-2-7-21-12-18-14(15(21)10-20)9-19-8-5-17-11-19/h5,8,11-13H,1-4,6-7,9-10H2
InChIKeyNZJQZEPREAHXGZ-UHFFFAOYSA-N
XLogP1.66
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467153
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
CID 97467210
N-[(7-acetyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]cyclobutanecarboxamide
CID 97467211
N-[[8-(2-cyclopropylacetyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]-N-methylacetamide
CID 97519364
1-[[8-(3-Methylbutanoyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one
CID 97519482
Cyclopent-3-en-1-yl-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 98614601
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1-fluorocyclobutyl)methanone
CID 129555785
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
CID 129555794
(3,3-Difluorocyclobutyl)-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 131681859
(1-Fluorocyclopropyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131682957
(3,3-Difluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131683004
(1-Fluorocyclobutyl)-[1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 131683052

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone (CID 97413598) is cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone is O=C(C1CCC1)N1CCCn2cnc(Cn3ccnc3)c2C1.
What is the InChIKey of cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
The InChIKey is NZJQZEPREAHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c22-16(13-3-1-4-13)20-6-2-7-21-12-18-14(15(21)10-20)9-19-8-5-17-11-19/h5,8,11-13H,1-4,6-7,9-10H2.
What are the key properties of cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone?
cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[1-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 97413598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).