3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

C16H20N4O3 — CID 35815227

IUPAC3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@H](C)O1
InChIInChI=1S/C16H20N4O3/c1-11-9-19(10-12(2)23-11)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17-18-20/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyMZLFGVDBNQCSDN-TXEJJXNPSA-N
MW316.36 g/mol
LogP0.82
Rot. Bonds3

About 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 35815227) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID35815227
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@H](C)O1
InChIInChI=1S/C16H20N4O3/c1-11-9-19(10-12(2)23-11)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17-18-20/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyMZLFGVDBNQCSDN-TXEJJXNPSA-N
XLogP0.82
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 139005823
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 807255
3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 71877279
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120572620
3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46458637

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 35815227) is 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is C[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@H](C)O1.
What is the InChIKey of 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MZLFGVDBNQCSDN-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-9-19(10-12(2)23-11)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17-18-20/h3-6,11-12H,7-10H2,1-2H3/t11-,12+.
What are the key properties of 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 316.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 35815227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).