5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H21ClN4O3 — CID 87052484

IUPAC5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccccc1OCC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C24H21ClN4O3/c1-15-6-2-5-9-21(15)32-14-23(30)28-11-10-17-20(13-28)26-22-12-19(27-29(22)24(17)31)16-7-3-4-8-18(16)25/h2-9,12,27H,10-11,13-14H2,1H3
InChIKeyYUONBJAOMSFXLT-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.62
Rot. Bonds4

About 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052484) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052484
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccccc1OCC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C24H21ClN4O3/c1-15-6-2-5-9-21(15)32-14-23(30)28-11-10-17-20(13-28)26-22-12-19(27-29(22)24(17)31)16-7-3-4-8-18(16)25/h2-9,12,27H,10-11,13-14H2,1H3
InChIKeyYUONBJAOMSFXLT-UHFFFAOYSA-N
XLogP3.62
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

5-[(3-chloro-2-methylphenoxy)methyl]-6-methyl-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 91084996
11-[2-(3,4-Difluorophenoxy)acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184053
6-[2-(3,4-difluorophenoxy)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052469
2-(2-chlorophenyl)-6-[2-(2-methoxyphenyl)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183907
2-(2-chlorophenyl)-6-(2-methoxybenzoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183910
2-(4-methoxyphenyl)-6-[2-(2-methylphenoxy)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183945
6-(5-chloro-2-methoxybenzoyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183867
6-(2-phenoxypropanoyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183869
2-(2-chlorophenyl)-6-(3-methoxybenzoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183905
2-(2-chlorophenyl)-6-[2-(4-methoxyphenyl)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183909
7-(2-phenoxypropanoyl)-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184036
7-[2-(3-chlorophenoxy)acetyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184052

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052484) is 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccccc1OCC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is YUONBJAOMSFXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-15-6-2-5-9-21(15)32-14-23(30)28-11-10-17-20(13-28)26-22-12-19(27-29(22)24(17)31)16-7-3-4-8-18(16)25/h2-9,12,27H,10-11,13-14H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 448.91 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-[2-(2-methylphenoxy)acetyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).