1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one

C16H20N2O2 — CID 166252052

IUPAC1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESO=C1NCCN(CC2CC23CCOC3)c2ccccc21
InChIInChI=1S/C16H20N2O2/c19-15-13-3-1-2-4-14(13)18(7-6-17-15)10-12-9-16(12)5-8-20-11-16/h1-4,12H,5-11H2,(H,17,19)
InChIKeyQIBRDYUHAKKNQK-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.66
Rot. Bonds2

About 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one

1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one (PubChem CID 166252052) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
PubChem CID166252052
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one
SMILESO=C1NCCN(CC2CC23CCOC3)c2ccccc21
InChIInChI=1S/C16H20N2O2/c19-15-13-3-1-2-4-14(13)18(7-6-17-15)10-12-9-16(12)5-8-20-11-16/h1-4,12H,5-11H2,(H,17,19)
InChIKeyQIBRDYUHAKKNQK-UHFFFAOYSA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one (CID 166252052) is 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one is O=C1NCCN(CC2CC23CCOC3)c2ccccc21.
What is the InChIKey of 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
The InChIKey is QIBRDYUHAKKNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-15-13-3-1-2-4-14(13)18(7-6-17-15)10-12-9-16(12)5-8-20-11-16/h1-4,12H,5-11H2,(H,17,19).
What are the key properties of 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one?
1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one has a molecular weight of 272.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxaspiro[2.4]heptan-2-ylmethyl)-3,4-dihydro-2H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 166252052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).