(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

C20H14N4O3 — CID 16607791

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H14N4O3/c25-18(11-10-15-6-3-5-14-7-4-12-21-19(14)15)27-13-24-20(26)16-8-1-2-9-17(16)22-23-24/h1-12H,13H2/b11-10+
InChIKeyCHPOJLZUNOLAKV-ZHACJKMWSA-N
MW358.36 g/mol
LogP2.55
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607791) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607791
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(/C=C/c1cccc2cccnc12)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H14N4O3/c25-18(11-10-15-6-3-5-14-7-4-12-21-19(14)15)27-13-24-20(26)16-8-1-2-9-17(16)22-23-24/h1-12H,13H2/b11-10+
InChIKeyCHPOJLZUNOLAKV-ZHACJKMWSA-N
XLogP2.55
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 4023290
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2125037
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4019555
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3325026
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725154
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981
cyanomethyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607642
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506352
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(3-chloro-1-benzothiophen-2-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 18286779

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate (CID 16607791) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is O=C(/C=C/c1cccc2cccnc12)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is CHPOJLZUNOLAKV-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-18(11-10-15-6-3-5-14-7-4-12-21-19(14)15)27-13-24-20(26)16-8-1-2-9-17(16)22-23-24/h1-12H,13H2/b11-10+.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 358.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).