3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C27H25ClN4O5 — CID 163217536

IUPAC3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCCOCC1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O
InChIInChI=1S/C27H25ClN4O5/c1-27(15-36-11-10-35-2)26(34)31-21-14-30-25-22(23(21)32-27)19(13-29-25)24(33)18-9-8-17(12-20(18)28)37-16-6-4-3-5-7-16/h3-9,12-14,32H,10-11,15H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyFRQUUUFQFFMFFB-UHFFFAOYSA-N
MW520.97 g/mol
LogP5.03
Rot. Bonds9

About 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217536) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID163217536
Molecular FormulaC27H25ClN4O5
Molecular Weight520.97 g/mol
Exact Mass520.15
IUPAC Name3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCCOCC1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O
InChIInChI=1S/C27H25ClN4O5/c1-27(15-36-11-10-35-2)26(34)31-21-14-30-25-22(23(21)32-27)19(13-29-25)24(33)18-9-8-17(12-20(18)28)37-16-6-4-3-5-7-16/h3-9,12-14,32H,10-11,15H2,1-2H3,(H,29,30)(H,31,34)
InChIKeyFRQUUUFQFFMFFB-UHFFFAOYSA-N
XLogP5.03
TPSA114.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217536) is 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-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-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCCOCC1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O.
What is the InChIKey of 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is FRQUUUFQFFMFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-27(15-36-11-10-35-2)26(34)31-21-14-30-25-22(23(21)32-27)19(13-29-25)24(33)18-9-8-17(12-20(18)28)37-16-6-4-3-5-7-16/h3-9,12-14,32H,10-11,15H2,1-2H3,(H,29,30)(H,31,34).
What are the key properties of 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 520.97 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).