1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one

C18H19N3O2 — CID 134795511

IUPAC1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(Cc3cccnc3)C2)COc2ccccc21
InChIInChI=1S/C18H19N3O2/c22-17-15-5-1-2-6-16(15)23-13-18(20-17)7-9-21(12-18)11-14-4-3-8-19-10-14/h1-6,8,10H,7,9,11-13H2,(H,20,22)
InChIKeyKJDBNSWIBYQDSX-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.85
Rot. Bonds2

About 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one

1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (PubChem CID 134795511) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.

Molecular Properties

Compound Name1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
PubChem CID134795511
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
SMILESO=C1NC2(CCN(Cc3cccnc3)C2)COc2ccccc21
InChIInChI=1S/C18H19N3O2/c22-17-15-5-1-2-6-16(15)23-13-18(20-17)7-9-21(12-18)11-14-4-3-8-19-10-14/h1-6,8,10H,7,9,11-13H2,(H,20,22)
InChIKeyKJDBNSWIBYQDSX-UHFFFAOYSA-N
XLogP1.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The IUPAC name of 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one (CID 134795511) is 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one.
What is the SMILES notation for 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The canonical SMILES for 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is O=C1NC2(CCN(Cc3cccnc3)C2)COc2ccccc21.
What is the InChIKey of 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
The InChIKey is KJDBNSWIBYQDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17-15-5-1-2-6-16(15)23-13-18(20-17)7-9-21(12-18)11-14-4-3-8-19-10-14/h1-6,8,10H,7,9,11-13H2,(H,20,22).
What are the key properties of 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one?
1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one has a molecular weight of 309.37 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-3-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one is sourced from PubChem (CID 134795511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).