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

C23H19ClN4O3 — CID 53183910

IUPAC5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccccc1C(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C23H19ClN4O3/c1-31-20-9-5-3-7-16(20)22(29)27-11-10-15-19(13-27)25-21-12-18(26-28(21)23(15)30)14-6-2-4-8-17(14)24/h2-9,12,26H,10-11,13H2,1H3
InChIKeyHVAUFDDBVCCOGE-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.55
Rot. Bonds3

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

5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183910) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183910
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccccc1C(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C23H19ClN4O3/c1-31-20-9-5-3-7-16(20)22(29)27-11-10-15-19(13-27)25-21-12-18(26-28(21)23(15)30)14-6-2-4-8-17(14)24/h2-9,12,26H,10-11,13H2,1H3
InChIKeyHVAUFDDBVCCOGE-UHFFFAOYSA-N
XLogP3.55
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-12-(6-methoxypyridine-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183918
12-(2,6-dimethoxypyridine-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183858
12-(1-methylindazole-3-carbonyl)-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183865
5-phenyl-12-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052466
3-(2-chlorophenyl)-6-(2-methoxybenzoyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 26133902
11-[3-(2-methoxyphenyl)propanoyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184037
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
12-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052515
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113076848
7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 155113596
6-(2-methoxybenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135444035
12-[1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carbonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052525

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183910) is 5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccccc1C(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is HVAUFDDBVCCOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-20-9-5-3-7-16(20)22(29)27-11-10-15-19(13-27)25-21-12-18(26-28(21)23(15)30)14-6-2-4-8-17(14)24/h2-9,12,26H,10-11,13H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-(2-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 434.88 g/mol, XLogP of 3.55, 3 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-methoxybenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).