3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one

C23H18N4O3 — CID 8025147

IUPAC3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C23H18N4O3/c28-22(14-26-23(29)17-10-4-5-11-18(17)24-25-26)27-19-12-6-7-13-21(19)30-15-20(27)16-8-2-1-3-9-16/h1-13,20H,14-15H2/t20-/m1/s1
InChIKeyUVEFKBXHYNOFSA-HXUWFJFHSA-N
MW398.42 g/mol
LogP2.96
Rot. Bonds3

About 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one

3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 8025147) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
PubChem CID8025147
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C23H18N4O3/c28-22(14-26-23(29)17-10-4-5-11-18(17)24-25-26)27-19-12-6-7-13-21(19)30-15-20(27)16-8-2-1-3-9-16/h1-13,20H,14-15H2/t20-/m1/s1
InChIKeyUVEFKBXHYNOFSA-HXUWFJFHSA-N
XLogP2.96
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
5-(4-fluorophenyl)-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
CID 27040396
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
CID 38934577
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4910274
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one (CID 8025147) is 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccccc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1.
What is the InChIKey of 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UVEFKBXHYNOFSA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-22(14-26-23(29)17-10-4-5-11-18(17)24-25-26)27-19-12-6-7-13-21(19)30-15-20(27)16-8-2-1-3-9-16/h1-13,20H,14-15H2/t20-/m1/s1.
What are the key properties of 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one?
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 398.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 8025147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).