1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C27H31N5O3 — CID 45159227

IUPAC1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccn2)C1
InChIInChI=1S/C27H31N5O3/c33-25-18-31(27(34)24-12-5-4-11-23(24)26-29-14-15-30-26)16-22(35-19-20-8-6-7-13-28-20)17-32(25)21-9-2-1-3-10-21/h4-8,11-15,21-22H,1-3,9-10,16-19H2,(H,29,30)
InChIKeyZECACRZOROMGML-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.67
Rot. Bonds6

About 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159227) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159227
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccn2)C1
InChIInChI=1S/C27H31N5O3/c33-25-18-31(27(34)24-12-5-4-11-23(24)26-29-14-15-30-26)16-22(35-19-20-8-6-7-13-28-20)17-32(25)21-9-2-1-3-10-21/h4-8,11-15,21-22H,1-3,9-10,16-19H2,(H,29,30)
InChIKeyZECACRZOROMGML-UHFFFAOYSA-N
XLogP3.67
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45159227) is 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is O=C(c1ccccc1-c1ncc[nH]1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccn2)C1.
What is the InChIKey of 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is ZECACRZOROMGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-25-18-31(27(34)24-12-5-4-11-23(24)26-29-14-15-30-26)16-22(35-19-20-8-6-7-13-28-20)17-32(25)21-9-2-1-3-10-21/h4-8,11-15,21-22H,1-3,9-10,16-19H2,(H,29,30).
What are the key properties of 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).