1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone

C10H16N4O — CID 83883938

IUPAC1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCCNCC1
InChIInChI=1S/C10H16N4O/c1-13-8-12-7-9(13)10(15)14-5-2-3-11-4-6-14/h7-8,11H,2-6H2,1H3
InChIKeyKZHWIDGRUPWMAD-UHFFFAOYSA-N
MW208.26 g/mol
LogP-0.14
Rot. Bonds1

About 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone

1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone (PubChem CID 83883938) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
PubChem CID83883938
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCCNCC1
InChIInChI=1S/C10H16N4O/c1-13-8-12-7-9(13)10(15)14-5-2-3-11-4-6-14/h7-8,11H,2-6H2,1H3
InChIKeyKZHWIDGRUPWMAD-UHFFFAOYSA-N
XLogP-0.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylimidazol-4-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 103511608
(3-ethylimidazol-4-yl)-piperazin-1-ylmethanone
CID 83883937
(4-hydroxy-4-methylpiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103511374
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151
4-(3-methylimidazole-4-carbonyl)piperazine-2,6-dione
CID 103511484
1-(3-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 103510374
(3-bromopiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103512083
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
1,4-diazepan-1-yl-[2-[3-(3-methylimidazol-4-yl)piperidin-1-yl]pyrimidin-5-yl]methanone
CID 167860507
1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
CID 83617619
[3-(aminomethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510238

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone (CID 83883938) is 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone?
The InChIKey is KZHWIDGRUPWMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-13-8-12-7-9(13)10(15)14-5-2-3-11-4-6-14/h7-8,11H,2-6H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone?
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone has a molecular weight of 208.26 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 83883938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).