8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C18H15N3O — CID 110186700

IUPAC8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=c1c2cccn2c2ncccc2n1CCc1ccccc1
InChIInChI=1S/C18H15N3O/c22-18-16-9-5-12-20(16)17-15(8-4-11-19-17)21(18)13-10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2
InChIKeyNZXCYPVNLYILHU-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.89
Rot. Bonds3

About 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110186700) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110186700
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=c1c2cccn2c2ncccc2n1CCc1ccccc1
InChIInChI=1S/C18H15N3O/c22-18-16-9-5-12-20(16)17-15(8-4-11-19-17)21(18)13-10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2
InChIKeyNZXCYPVNLYILHU-UHFFFAOYSA-N
XLogP2.89
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 92687284
8-[2-(1-methylpyrrolidin-1-ium-2-yl)ethyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one chloride
CID 110186885
1-(2-phenylethyl)-1,5-naphthyridin-2-one
CID 139602376
1-(2-phenylethyl)pyrrolo[3,2-b]pyridine
CID 67260198
3-benzyl-1-(2-phenylethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 41233408
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553448
3-(2-phenylethyl)-1-propylpyrido[3,2-d]pyrimidine-2,4-dione
CID 16820310
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-phenylethyl)pyrido[2,3-d]pyrimidin-4-one
CID 20879246
8-[1-(dimethylamino)propan-2-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110186880
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 53001038
8-[3-(azepan-1-yl)-3-oxopropyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 45106537

Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110186700) is 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=c1c2cccn2c2ncccc2n1CCc1ccccc1.
What is the InChIKey of 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is NZXCYPVNLYILHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c22-18-16-9-5-12-20(16)17-15(8-4-11-19-17)21(18)13-10-14-6-2-1-3-7-14/h1-9,11-12H,10,13H2.
What are the key properties of 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 289.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethyl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110186700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).