1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one

C18H22N4O2 — CID 134792149

IUPAC1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
SMILESCn1nccc1CN1CCCC2(COc3ccccc3C(=O)N2)C1
InChIInChI=1S/C18H22N4O2/c1-21-14(7-9-19-21)11-22-10-4-8-18(12-22)13-24-16-6-3-2-5-15(16)17(23)20-18/h2-3,5-7,9H,4,8,10-13H2,1H3,(H,20,23)
InChIKeyBOWNRAMKHVLKSO-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.58
Rot. Bonds2

About 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one

1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one (PubChem CID 134792149) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
PubChem CID134792149
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
SMILESCn1nccc1CN1CCCC2(COc3ccccc3C(=O)N2)C1
InChIInChI=1S/C18H22N4O2/c1-21-14(7-9-19-21)11-22-10-4-8-18(12-22)13-24-16-6-3-2-5-15(16)17(23)20-18/h2-3,5-7,9H,4,8,10-13H2,1H3,(H,20,23)
InChIKeyBOWNRAMKHVLKSO-UHFFFAOYSA-N
XLogP1.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The IUPAC name of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one (CID 134792149) is 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one.
What is the SMILES notation for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The canonical SMILES for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one is Cn1nccc1CN1CCCC2(COc3ccccc3C(=O)N2)C1.
What is the InChIKey of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
The InChIKey is BOWNRAMKHVLKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-14(7-9-19-21)11-22-10-4-8-18(12-22)13-24-16-6-3-2-5-15(16)17(23)20-18/h2-3,5-7,9H,4,8,10-13H2,1H3,(H,20,23).
What are the key properties of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one?
1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one has a molecular weight of 326.40 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one is sourced from PubChem (CID 134792149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).