6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one

C18H16N4O3 — CID 32968497

IUPAC6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)CO2)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N4O3/c1-11(17-21-22-18(25-17)12-5-3-2-4-6-12)19-13-7-8-15-14(9-13)20-16(23)10-24-15/h2-9,11,19H,10H2,1H3,(H,20,23)/t11-/m1/s1
InChIKeyXQGLVSJXSUKHDG-LLVKDONJSA-N
MW336.35 g/mol
LogP3.24
Rot. Bonds4

About 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one

6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 32968497) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID32968497
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)CO2)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N4O3/c1-11(17-21-22-18(25-17)12-5-3-2-4-6-12)19-13-7-8-15-14(9-13)20-16(23)10-24-15/h2-9,11,19H,10H2,1H3,(H,20,23)/t11-/m1/s1
InChIKeyXQGLVSJXSUKHDG-LLVKDONJSA-N
XLogP3.24
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3,4-dihydro-1H-quinolin-2-one
CID 34308649
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
4-methyl-N-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
CID 41036756
N-[3-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]phenyl]methanesulfonamide
CID 37329728
N-methyl-N-[4-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylamino]phenyl]acetamide
CID 71936171
6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 102976793
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-propan-2-ylquinoline-4-carboxamide
CID 51207763
4-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 51207749

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one (CID 32968497) is 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one is C[C@@H](Nc1ccc2c(c1)NC(=O)CO2)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is XQGLVSJXSUKHDG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11(17-21-22-18(25-17)12-5-3-2-4-6-12)19-13-7-8-15-14(9-13)20-16(23)10-24-15/h2-9,11,19H,10H2,1H3,(H,20,23)/t11-/m1/s1.
What are the key properties of 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one?
6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 336.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 32968497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).