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

C17H20N4O2 — CID 134792345

IUPAC1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESCn1nccc1CN1CCC2(COc3ccccc3C(=O)N2)C1
InChIInChI=1S/C17H20N4O2/c1-20-13(6-8-18-20)10-21-9-7-17(11-21)12-23-15-5-3-2-4-14(15)16(22)19-17/h2-6,8H,7,9-12H2,1H3,(H,19,22)
InChIKeyPYDSCOCVXBZQQV-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.19
Rot. Bonds2

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

1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (PubChem CID 134792345) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.

Molecular Properties

Compound Name1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
PubChem CID134792345
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESCn1nccc1CN1CCC2(COc3ccccc3C(=O)N2)C1
InChIInChI=1S/C17H20N4O2/c1-20-13(6-8-18-20)10-21-9-7-17(11-21)12-23-15-5-3-2-4-14(15)16(22)19-17/h2-6,8H,7,9-12H2,1H3,(H,19,22)
InChIKeyPYDSCOCVXBZQQV-UHFFFAOYSA-N
XLogP1.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.19
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'-pyrrolidine]-5-one?
The IUPAC name of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (CID 134792345) is 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.
What is the SMILES notation for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The canonical SMILES for 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is Cn1nccc1CN1CCC2(COc3ccccc3C(=O)N2)C1.
What is the InChIKey of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The InChIKey is PYDSCOCVXBZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20-13(6-8-18-20)10-21-9-7-17(11-21)12-23-15-5-3-2-4-14(15)16(22)19-17/h2-6,8H,7,9-12H2,1H3,(H,19,22).
What are the key properties of 1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
1'-[(2-methylpyrazol-3-yl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one has a molecular weight of 312.37 g/mol, XLogP of 1.19, 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'-pyrrolidine]-5-one is sourced from PubChem (CID 134792345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).