N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide

C22H28N4O3 — CID 92588200

IUPACN-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
SMILESCCc1nn(C)c(NC(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)c1C
InChIInChI=1S/C22H28N4O3/c1-4-17-14(2)19(26(3)25-17)24-20(27)15-9-11-22(12-10-15)13-23-21(28)16-7-5-6-8-18(16)29-22/h5-8,15H,4,9-13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyFVFZVMPTHQIMOD-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.98
Rot. Bonds3

About N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide

N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide (PubChem CID 92588200) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
PubChem CID92588200
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
SMILESCCc1nn(C)c(NC(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)c1C
InChIInChI=1S/C22H28N4O3/c1-4-17-14(2)19(26(3)25-17)24-20(27)15-9-11-22(12-10-15)13-23-21(28)16-7-5-6-8-18(16)29-22/h5-8,15H,4,9-13H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyFVFZVMPTHQIMOD-UHFFFAOYSA-N
XLogP2.98
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The IUPAC name of N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide (CID 92588200) is N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide.
What is the SMILES notation for N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The canonical SMILES for N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide is CCc1nn(C)c(NC(=O)C2CCC3(CC2)CNC(=O)c2ccccc2O3)c1C.
What is the InChIKey of N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The InChIKey is FVFZVMPTHQIMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-17-14(2)19(26(3)25-17)24-20(27)15-9-11-22(12-10-15)13-23-21(28)16-7-5-6-8-18(16)29-22/h5-8,15H,4,9-13H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide is sourced from PubChem (CID 92588200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).