3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C18H16N4O3 — CID 170084530

IUPAC3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCC1Nc2c(cnc3[nH]cc(C(=O)c4ccccc4)c23)NC1=O
InChIInChI=1S/C18H16N4O3/c1-25-9-13-18(24)22-12-8-20-17-14(15(12)21-13)11(7-19-17)16(23)10-5-3-2-4-6-10/h2-8,13,21H,9H2,1H3,(H,19,20)(H,22,24)
InChIKeyVFAIKKHIMGHRCL-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.17
Rot. Bonds4

About 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 170084530) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID170084530
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCC1Nc2c(cnc3[nH]cc(C(=O)c4ccccc4)c23)NC1=O
InChIInChI=1S/C18H16N4O3/c1-25-9-13-18(24)22-12-8-20-17-14(15(12)21-13)11(7-19-17)16(23)10-5-3-2-4-6-10/h2-8,13,21H,9H2,1H3,(H,19,20)(H,22,24)
InChIKeyVFAIKKHIMGHRCL-UHFFFAOYSA-N
XLogP2.17
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 170084530) is 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCC1Nc2c(cnc3[nH]cc(C(=O)c4ccccc4)c23)NC1=O.
What is the InChIKey of 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is VFAIKKHIMGHRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-25-9-13-18(24)22-12-8-20-17-14(15(12)21-13)11(7-19-17)16(23)10-5-3-2-4-6-10/h2-8,13,21H,9H2,1H3,(H,19,20)(H,22,24).
What are the key properties of 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 336.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 170084530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).