ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate

C19H15N3O3 — CID 101411030

IUPACethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2nc3ccc(-c4ccccc4)cn3c2[nH]c1=O
InChIInChI=1S/C19H15N3O3/c1-2-25-19(24)14-10-15-17(21-18(14)23)22-11-13(8-9-16(22)20-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,23)
InChIKeyFVNRKQGBDNQHRQ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.02
Rot. Bonds3

About ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate

ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate (PubChem CID 101411030) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate
PubChem CID101411030
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Nameethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2nc3ccc(-c4ccccc4)cn3c2[nH]c1=O
InChIInChI=1S/C19H15N3O3/c1-2-25-19(24)14-10-15-17(21-18(14)23)22-11-13(8-9-16(22)20-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,23)
InChIKeyFVNRKQGBDNQHRQ-UHFFFAOYSA-N
XLogP3.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate (CID 101411030) is ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate is CCOC(=O)c1cc2nc3ccc(-c4ccccc4)cn3c2[nH]c1=O.
What is the InChIKey of ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate?
The InChIKey is FVNRKQGBDNQHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-25-19(24)14-10-15-17(21-18(14)23)22-11-13(8-9-16(22)20-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,23).
What are the key properties of ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate?
ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-12-phenyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),5,8,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 101411030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).