1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C16H24N6O — CID 56780023

IUPAC1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C16H24N6O/c1-13(2)22-7-4-18-15(22)11-20-5-3-6-21(9-8-20)16(23)14-10-17-12-19-14/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3,(H,17,19)
InChIKeyJPQIGAUOTUJKHJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.54
Rot. Bonds4

About 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56780023) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56780023
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCC(C)n1ccnc1CN1CCCN(C(=O)c2cnc[nH]2)CC1
InChIInChI=1S/C16H24N6O/c1-13(2)22-7-4-18-15(22)11-20-5-3-6-21(9-8-20)16(23)14-10-17-12-19-14/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3,(H,17,19)
InChIKeyJPQIGAUOTUJKHJ-UHFFFAOYSA-N
XLogP1.54
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56780023) is 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is CC(C)n1ccnc1CN1CCCN(C(=O)c2cnc[nH]2)CC1.
What is the InChIKey of 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JPQIGAUOTUJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-13(2)22-7-4-18-15(22)11-20-5-3-6-21(9-8-20)16(23)14-10-17-12-19-14/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3,(H,17,19).
What are the key properties of 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 316.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-yl-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56780023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).