7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one

C16H21N3O2 — CID 168924982

IUPAC7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CN3CCC4(CC3)CNC4)ccc2N1
InChIInChI=1S/C16H21N3O2/c20-15-9-21-14-7-12(1-2-13(14)18-15)8-19-5-3-16(4-6-19)10-17-11-16/h1-2,7,17H,3-6,8-11H2,(H,18,20)
InChIKeyPSFACTZOSFNTDT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.20
Rot. Bonds2

About 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one

7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 168924982) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
PubChem CID168924982
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(CN3CCC4(CC3)CNC4)ccc2N1
InChIInChI=1S/C16H21N3O2/c20-15-9-21-14-7-12(1-2-13(14)18-15)8-19-5-3-16(4-6-19)10-17-11-16/h1-2,7,17H,3-6,8-11H2,(H,18,20)
InChIKeyPSFACTZOSFNTDT-UHFFFAOYSA-N
XLogP1.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 42643726
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
7-benzyl-2,7-diazaspiro[3.5]nonane;dihydrochloride
CID 67386428
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310

Frequently Asked Questions

What is the IUPAC name of 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one (CID 168924982) is 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(CN3CCC4(CC3)CNC4)ccc2N1.
What is the InChIKey of 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is PSFACTZOSFNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15-9-21-14-7-12(1-2-13(14)18-15)8-19-5-3-16(4-6-19)10-17-11-16/h1-2,7,17H,3-6,8-11H2,(H,18,20).
What are the key properties of 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one?
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 287.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 168924982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).