4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

C20H34N4O — CID 25291489

IUPAC4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCCn1nc(C)c(CN2CCC(=O)N(CC3CCCCC3)CC2)c1C
InChIInChI=1S/C20H34N4O/c1-4-24-17(3)19(16(2)21-24)15-22-11-10-20(25)23(13-12-22)14-18-8-6-5-7-9-18/h18H,4-15H2,1-3H3
InChIKeyWZINSWCKTHJVJT-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.13
Rot. Bonds5

About 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 25291489) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID25291489
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCCn1nc(C)c(CN2CCC(=O)N(CC3CCCCC3)CC2)c1C
InChIInChI=1S/C20H34N4O/c1-4-24-17(3)19(16(2)21-24)15-22-11-10-20(25)23(13-12-22)14-18-8-6-5-7-9-18/h18H,4-15H2,1-3H3
InChIKeyWZINSWCKTHJVJT-UHFFFAOYSA-N
XLogP3.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (CID 25291489) is 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is CCn1nc(C)c(CN2CCC(=O)N(CC3CCCCC3)CC2)c1C.
What is the InChIKey of 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is WZINSWCKTHJVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-24-17(3)19(16(2)21-24)15-22-11-10-20(25)23(13-12-22)14-18-8-6-5-7-9-18/h18H,4-15H2,1-3H3.
What are the key properties of 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 346.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 25291489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).