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

C22H28N4O4 — CID 26145446

IUPAC(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1nonc1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C22H28N4O4/c1-16-21(24-30-23-16)22(28)25-12-19(29-15-17-8-4-2-5-9-17)13-26(20(27)14-25)18-10-6-3-7-11-18/h2,4-5,8-9,18-19H,3,6-7,10-15H2,1H3/t19-/m1/s1
InChIKeyQPQNQTOGTPTDFM-LJQANCHMSA-N
MW412.49 g/mol
LogP2.58
Rot. Bonds5

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

(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26145446) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26145446
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1nonc1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1
InChIInChI=1S/C22H28N4O4/c1-16-21(24-30-23-16)22(28)25-12-19(29-15-17-8-4-2-5-9-17)13-26(20(27)14-25)18-10-6-3-7-11-18/h2,4-5,8-9,18-19H,3,6-7,10-15H2,1H3/t19-/m1/s1
InChIKeyQPQNQTOGTPTDFM-LJQANCHMSA-N
XLogP2.58
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one (CID 26145446) is (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one is Cc1nonc1C(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1.
What is the InChIKey of (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is QPQNQTOGTPTDFM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-21(24-30-23-16)22(28)25-12-19(29-15-17-8-4-2-5-9-17)13-26(20(27)14-25)18-10-6-3-7-11-18/h2,4-5,8-9,18-19H,3,6-7,10-15H2,1H3/t19-/m1/s1.
What are the key properties of (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 412.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26145446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).