azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

C22H29N3O — CID 55628775

IUPACazocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCCCCCC1
InChIInChI=1S/C22H29N3O/c26-22(24-15-9-2-1-3-10-16-24)20-19-14-8-5-11-17-25(19)21(23-20)18-12-6-4-7-13-18/h4,6-7,12-13H,1-3,5,8-11,14-17H2
InChIKeyFNXNGRHXWYJITM-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.68
Rot. Bonds2

About azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone

azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone (PubChem CID 55628775) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
PubChem CID55628775
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Nameazocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCCCCCC1
InChIInChI=1S/C22H29N3O/c26-22(24-15-9-2-1-3-10-16-24)20-19-14-8-5-11-17-25(19)21(23-20)18-12-6-4-7-13-18/h4,6-7,12-13H,1-3,5,8-11,14-17H2
InChIKeyFNXNGRHXWYJITM-UHFFFAOYSA-N
XLogP4.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxypiperidin-1-yl)-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55976858
N-cyclopropyl-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-3-carboxamide
CID 49351637
1-[4-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905371
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55807787
N-(4-methyl-2-pyridinyl)-1-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl)piperidine-4-carboxamide
CID 55931891
[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(4-propylpiperazin-1-yl)methanone
CID 22551147
azepan-1-yl-[3-(pyrrolidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]methanone
CID 109074257
N'-(furan-2-carbonyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbohydrazide
CID 35701640
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 22551225
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 22551154
N-benzyl-1-(piperidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 109074526
3-(4-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117248071

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The IUPAC name of azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone (CID 55628775) is azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone.
What is the SMILES notation for azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The canonical SMILES for azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone is O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
The InChIKey is FNXNGRHXWYJITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c26-22(24-15-9-2-1-3-10-16-24)20-19-14-8-5-11-17-25(19)21(23-20)18-12-6-4-7-13-18/h4,6-7,12-13H,1-3,5,8-11,14-17H2.
What are the key properties of azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone?
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone has a molecular weight of 351.49 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone is sourced from PubChem (CID 55628775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).