4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C22H21N3O3 — CID 3775315

IUPAC4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCCOc1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C22H21N3O3/c1-3-28-18-11-7-6-10-17(18)25-20(26)22(2)19-15(12-13-24(22)21(25)27)14-8-4-5-9-16(14)23-19/h4-11,23H,3,12-13H2,1-2H3
InChIKeyFNIUHVLCRDEGJM-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.81
Rot. Bonds3

About 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 3775315) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem CID3775315
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCCOc1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O
InChIInChI=1S/C22H21N3O3/c1-3-28-18-11-7-6-10-17(18)25-20(26)22(2)19-15(12-13-24(22)21(25)27)14-8-4-5-9-16(14)23-19/h4-11,23H,3,12-13H2,1-2H3
InChIKeyFNIUHVLCRDEGJM-UHFFFAOYSA-N
XLogP3.81
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione with MolForge

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Related Compounds

(2S)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091426
2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3772048
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714
4-(2,4-difluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3792571
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoic acid
CID 3801996
N-[(3,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6570759
4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3635261
(2S)-4-(3-acetylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091081
methyl 3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoate
CID 3703712
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3754889
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6571371
4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)-N-(2-methylpropyl)benzamide
CID 3735540

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The IUPAC name of 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 3775315) is 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.
What is the SMILES notation for 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The canonical SMILES for 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCOc1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O.
What is the InChIKey of 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The InChIKey is FNIUHVLCRDEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-28-18-11-7-6-10-17(18)25-20(26)22(2)19-15(12-13-24(22)21(25)27)14-8-4-5-9-16(14)23-19/h4-11,23H,3,12-13H2,1-2H3.
What are the key properties of 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 375.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 3775315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).