cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H25N3O — CID 56707165

IUPACcyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(Cc2cccc3cnccc23)CC1
InChIInChI=1S/C20H25N3O/c24-20(16-4-1-5-16)23-11-3-10-22(12-13-23)15-18-7-2-6-17-14-21-9-8-19(17)18/h2,6-9,14,16H,1,3-5,10-13,15H2
InChIKeyDQMFJKMQNRDNNM-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.07
Rot. Bonds3

About cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56707165) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID56707165
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Namecyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(Cc2cccc3cnccc23)CC1
InChIInChI=1S/C20H25N3O/c24-20(16-4-1-5-16)23-11-3-10-22(12-13-23)15-18-7-2-6-17-14-21-9-8-19(17)18/h2,6-9,14,16H,1,3-5,10-13,15H2
InChIKeyDQMFJKMQNRDNNM-UHFFFAOYSA-N
XLogP3.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
1-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9397930
(3-aminocyclohexyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834669
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669022
2-phenyl-1-[3-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 55616121

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 56707165) is cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCC1)N1CCCN(Cc2cccc3cnccc23)CC1.
What is the InChIKey of cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DQMFJKMQNRDNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c24-20(16-4-1-5-16)23-11-3-10-22(12-13-23)15-18-7-2-6-17-14-21-9-8-19(17)18/h2,6-9,14,16H,1,3-5,10-13,15H2.
What are the key properties of cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 323.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56707165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).