6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one

C16H17N3O2 — CID 103075706

IUPAC6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](NCc1ccc2c(c1)NC(=O)CO2)c1ccncc1
InChIInChI=1S/C16H17N3O2/c1-11(13-4-6-17-7-5-13)18-9-12-2-3-15-14(8-12)19-16(20)10-21-15/h2-8,11,18H,9-10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyFURHRLKDOHDLDF-LLVKDONJSA-N
MW283.33 g/mol
LogP2.26
Rot. Bonds4

About 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075706) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075706
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](NCc1ccc2c(c1)NC(=O)CO2)c1ccncc1
InChIInChI=1S/C16H17N3O2/c1-11(13-4-6-17-7-5-13)18-9-12-2-3-15-14(8-12)19-16(20)10-21-15/h2-8,11,18H,9-10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyFURHRLKDOHDLDF-LLVKDONJSA-N
XLogP2.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075827
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075780
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075745
6-[(1S)-1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 34541568
6-[1-[(5-methylfuran-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 51078445
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 43207723
6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61323673

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075706) is 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one is C[C@@H](NCc1ccc2c(c1)NC(=O)CO2)c1ccncc1.
What is the InChIKey of 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FURHRLKDOHDLDF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(13-4-6-17-7-5-13)18-9-12-2-3-15-14(8-12)19-16(20)10-21-15/h2-8,11,18H,9-10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).