4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C17H16N6O2 — CID 66505636

IUPAC4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(Cc4ccccc4OC)ccc3n2n1
InChIInChI=1S/C17H16N6O2/c1-3-14-18-17-20-19-15-12(23(17)21-14)8-9-22(16(15)24)10-11-6-4-5-7-13(11)25-2/h4-9H,3,10H2,1-2H3
InChIKeyVWEGHQBQMQRPNU-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.45
Rot. Bonds4

About 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66505636) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66505636
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc2nnc3c(=O)n(Cc4ccccc4OC)ccc3n2n1
InChIInChI=1S/C17H16N6O2/c1-3-14-18-17-20-19-15-12(23(17)21-14)8-9-22(16(15)24)10-11-6-4-5-7-13(11)25-2/h4-9H,3,10H2,1-2H3
InChIKeyVWEGHQBQMQRPNU-UHFFFAOYSA-N
XLogP1.45
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4-ethyl-11-(2-hydroxyphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56921510
N-(4-ethyl-10-oxo-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzamide
CID 66505604
11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56919904
11-(2-methoxyphenyl)-4-methylsulfanyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56922254
(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-(2-methoxyphenyl)methanone
CID 66499320
11-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504871
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 82117381
3-chloro-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 63383373
3-[(2-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-4-one
CID 10825717
2-[3-[(2-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 114703081
6-[(2-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-5-one
CID 17190770

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66505636) is 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc2nnc3c(=O)n(Cc4ccccc4OC)ccc3n2n1.
What is the InChIKey of 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is VWEGHQBQMQRPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-3-14-18-17-20-19-15-12(23(17)21-14)8-9-22(16(15)24)10-11-6-4-5-7-13(11)25-2/h4-9H,3,10H2,1-2H3.
What are the key properties of 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 336.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-[(2-methoxyphenyl)methyl]-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66505636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).