1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

C17H27N7O — CID 134700261

IUPAC1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESCCc1nc(CN2CCCN(C(=O)CCn3cnnc3)CC2)c(C)[nH]1
InChIInChI=1S/C17H27N7O/c1-3-16-20-14(2)15(21-16)11-22-6-4-7-24(10-9-22)17(25)5-8-23-12-18-19-13-23/h12-13H,3-11H2,1-2H3,(H,20,21)
InChIKeyYWKBOVITPIJHBI-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.00
Rot. Bonds6

About 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 134700261) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
PubChem CID134700261
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
SMILESCCc1nc(CN2CCCN(C(=O)CCn3cnnc3)CC2)c(C)[nH]1
InChIInChI=1S/C17H27N7O/c1-3-16-20-14(2)15(21-16)11-22-6-4-7-24(10-9-22)17(25)5-8-23-12-18-19-13-23/h12-13H,3-11H2,1-2H3,(H,20,21)
InChIKeyYWKBOVITPIJHBI-UHFFFAOYSA-N
XLogP1.00
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 134700261) is 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is CCc1nc(CN2CCCN(C(=O)CCn3cnnc3)CC2)c(C)[nH]1.
What is the InChIKey of 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is YWKBOVITPIJHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-3-16-20-14(2)15(21-16)11-22-6-4-7-24(10-9-22)17(25)5-8-23-12-18-19-13-23/h12-13H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?
1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 134700261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).