3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one

C11H17N3O — CID 58226955

IUPAC3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one
SMILESCC(C)(C)n1cnc2c1CNCC(=O)C2
InChIInChI=1S/C11H17N3O/c1-11(2,3)14-7-13-9-4-8(15)5-12-6-10(9)14/h7,12H,4-6H2,1-3H3
InChIKeyCQEHWMSEDPGWQL-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.85
Rot. Bonds

About 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one

3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one (PubChem CID 58226955) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one.

Molecular Properties

Compound Name3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one
PubChem CID58226955
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one
SMILESCC(C)(C)n1cnc2c1CNCC(=O)C2
InChIInChI=1S/C11H17N3O/c1-11(2,3)14-7-13-9-4-8(15)5-12-6-10(9)14/h7,12H,4-6H2,1-3H3
InChIKeyCQEHWMSEDPGWQL-UHFFFAOYSA-N
XLogP0.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 165375834
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CID 67587920
5-amino-3-tert-butylimidazo[4,5-d][1,3]oxazin-7-one
CID 139502540
3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde
CID 10681861
1-tert-butyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one
CID 59825851
7-tert-butyl-1H-imidazo[4,5-d]triazine-4-thione
CID 138744713
3-[azetidin-3-yl(ethyl)amino]-1-tert-butylpyrazin-2-one
CID 66182628
3-tert-butyl-6,8-dihydro-5H-imidazo[4,5-d]diazepine-4,7-dione;(9-tert-butyl-2-hydrazinylpurin-6-yl)hydrazine
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5-bromo-1-tert-butyl-4-chloroimidazole
CID 129303240
1-(trideuteriomethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 171036994
3-tert-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245053

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one?
The IUPAC name of 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one (CID 58226955) is 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one.
What is the SMILES notation for 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one?
The canonical SMILES for 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one is CC(C)(C)n1cnc2c1CNCC(=O)C2.
What is the InChIKey of 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one?
The InChIKey is CQEHWMSEDPGWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2,3)14-7-13-9-4-8(15)5-12-6-10(9)14/h7,12H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one?
3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one has a molecular weight of 207.28 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5,6,8-tetrahydroimidazo[4,5-c]azepin-7-one is sourced from PubChem (CID 58226955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).