(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate

C19H12FN3O4 — CID 46812902

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C19H12FN3O4/c20-14-7-3-1-5-12(14)16-9-10-17(27-16)19(25)26-11-23-18(24)13-6-2-4-8-15(13)21-22-23/h1-10H,11H2
InChIKeyJHUIEDDNDAOWPZ-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.01
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate (PubChem CID 46812902) has the molecular formula C19H12FN3O4 and a molecular weight of 365.32 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
PubChem CID46812902
Molecular FormulaC19H12FN3O4
Molecular Weight365.32 g/mol
Exact Mass365.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C19H12FN3O4/c20-14-7-3-1-5-12(14)16-9-10-17(27-16)19(25)26-11-23-18(24)13-6-2-4-8-15(13)21-22-23/h1-10H,11H2
InChIKeyJHUIEDDNDAOWPZ-UHFFFAOYSA-N
XLogP3.01
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
2-methylsulfanylethyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 78832390
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241901
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554603
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate (CID 46812902) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(-c2ccccc2F)o1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The InChIKey is JHUIEDDNDAOWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O4/c20-14-7-3-1-5-12(14)16-9-10-17(27-16)19(25)26-11-23-18(24)13-6-2-4-8-15(13)21-22-23/h1-10H,11H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate has a molecular weight of 365.32 g/mol, XLogP of 3.01, 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 5-(2-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 46812902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).