(3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate

C19H13N3O4 — CID 2687113

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H13N3O4/c20-18-17(21-7-8-22-18)19(24)25-10-12-9-15(23)26-14-6-5-11-3-1-2-4-13(11)16(12)14/h1-9H,10H2,(H2,20,22)
InChIKeySLSZPNDRKFXCBU-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.68
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate (PubChem CID 2687113) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate
PubChem CID2687113
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H13N3O4/c20-18-17(21-7-8-22-18)19(24)25-10-12-9-15(23)26-14-6-5-11-3-1-2-4-13(11)16(12)14/h1-9H,10H2,(H2,20,22)
InChIKeySLSZPNDRKFXCBU-UHFFFAOYSA-N
XLogP2.68
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate (CID 2687113) is (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is SLSZPNDRKFXCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c20-18-17(21-7-8-22-18)19(24)25-10-12-9-15(23)26-14-6-5-11-3-1-2-4-13(11)16(12)14/h1-9H,10H2,(H2,20,22).
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2687113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).