6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one

C14H17N3O3 — CID 103075541

IUPAC6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNC3CCCNC3=O)cc2N1
InChIInChI=1S/C14H17N3O3/c18-13-8-20-12-4-3-9(6-11(12)17-13)7-16-10-2-1-5-15-14(10)19/h3-4,6,10,16H,1-2,5,7-8H2,(H,15,19)(H,17,18)
InChIKeySTMAIOOOCXYUQX-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.39
Rot. Bonds3

About 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075541) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075541
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNC3CCCNC3=O)cc2N1
InChIInChI=1S/C14H17N3O3/c18-13-8-20-12-4-3-9(6-11(12)17-13)7-16-10-2-1-5-15-14(10)19/h3-4,6,10,16H,1-2,5,7-8H2,(H,15,19)(H,17,18)
InChIKeySTMAIOOOCXYUQX-UHFFFAOYSA-N
XLogP0.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]piperidin-2-one
CID 63270812
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
6-[[(2-hydroxycyclopentyl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075647
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521
6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82498132
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075541) is 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNC3CCCNC3=O)cc2N1.
What is the InChIKey of 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is STMAIOOOCXYUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13-8-20-12-4-3-9(6-11(12)17-13)7-16-10-2-1-5-15-14(10)19/h3-4,6,10,16H,1-2,5,7-8H2,(H,15,19)(H,17,18).
What are the key properties of 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 275.31 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).