11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one

C18H19N5O — CID 68674637

IUPAC11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
SMILESO=C1NNC2N=C(CNCCc3ccccc3)Nc3cccc1c32
InChIInChI=1S/C18H19N5O/c24-18-13-7-4-8-14-16(13)17(22-23-18)21-15(20-14)11-19-10-9-12-5-2-1-3-6-12/h1-8,17,19,22H,9-11H2,(H,20,21)(H,23,24)
InChIKeyXOXVEIWLMUWIFG-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.59
Rot. Bonds5

About 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one

11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one (PubChem CID 68674637) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one.

Molecular Properties

Compound Name11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
PubChem CID68674637
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one
SMILESO=C1NNC2N=C(CNCCc3ccccc3)Nc3cccc1c32
InChIInChI=1S/C18H19N5O/c24-18-13-7-4-8-14-16(13)17(22-23-18)21-15(20-14)11-19-10-9-12-5-2-1-3-6-12/h1-8,17,19,22H,9-11H2,(H,20,21)(H,23,24)
InChIKeyXOXVEIWLMUWIFG-UHFFFAOYSA-N
XLogP1.59
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
The IUPAC name of 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one (CID 68674637) is 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one.
What is the SMILES notation for 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
The canonical SMILES for 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one is O=C1NNC2N=C(CNCCc3ccccc3)Nc3cccc1c32.
What is the InChIKey of 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
The InChIKey is XOXVEIWLMUWIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c24-18-13-7-4-8-14-16(13)17(22-23-18)21-15(20-14)11-19-10-9-12-5-2-1-3-6-12/h1-8,17,19,22H,9-11H2,(H,20,21)(H,23,24).
What are the key properties of 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one?
11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one has a molecular weight of 321.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-phenylethylamino)methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-4-one is sourced from PubChem (CID 68674637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).