(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one

C24H31N3O4 — CID 26229155

IUPAC(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1noc(C)c1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C24H31N3O4/c1-17-23(18(2)31-25-17)24(29)26-13-21(30-16-19-9-5-3-6-10-19)14-27(22(28)15-26)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-16H2,1-2H3/t21-/m1/s1
InChIKeyJDDBQGIXRVMQLK-OAQYLSRUSA-N
MW425.53 g/mol
LogP3.49
Rot. Bonds5

About (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one

(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26229155) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26229155
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1noc(C)c1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C24H31N3O4/c1-17-23(18(2)31-25-17)24(29)26-13-21(30-16-19-9-5-3-6-10-19)14-27(22(28)15-26)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-16H2,1-2H3/t21-/m1/s1
InChIKeyJDDBQGIXRVMQLK-OAQYLSRUSA-N
XLogP3.49
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one (CID 26229155) is (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one is Cc1noc(C)c1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1.
What is the InChIKey of (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is JDDBQGIXRVMQLK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17-23(18(2)31-25-17)24(29)26-13-21(30-16-19-9-5-3-6-10-19)14-27(22(28)15-26)20-11-7-4-8-12-20/h3,5-6,9-10,20-21H,4,7-8,11-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 425.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26229155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).