[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C18H18N4O5 — CID 46645760

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)NCc1ccco1
InChIInChI=1S/C18H18N4O5/c1-12(17(24)19-11-13-5-4-10-26-13)27-16(23)8-9-22-18(25)14-6-2-3-7-15(14)20-21-22/h2-7,10,12H,8-9,11H2,1H3,(H,19,24)
InChIKeyKRWLYQUYGPOLRB-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.02
Rot. Bonds7

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 46645760) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID46645760
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)NCc1ccco1
InChIInChI=1S/C18H18N4O5/c1-12(17(24)19-11-13-5-4-10-26-13)27-16(23)8-9-22-18(25)14-6-2-3-7-15(14)20-21-22/h2-7,10,12H,8-9,11H2,1H3,(H,19,24)
InChIKeyKRWLYQUYGPOLRB-UHFFFAOYSA-N
XLogP1.02
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46646058
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831714
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46545165
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 51462314
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
(2R)-N-(furan-2-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421293
1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 60611582
methyl 3-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644654

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 46645760) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is CC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)NCc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is KRWLYQUYGPOLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12(17(24)19-11-13-5-4-10-26-13)27-16(23)8-9-22-18(25)14-6-2-3-7-15(14)20-21-22/h2-7,10,12H,8-9,11H2,1H3,(H,19,24).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 370.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 46645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).