11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H15ClN4O3 — CID 53183982

IUPAC11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H15ClN4O3/c1-25-14-3-2-10(18)8-11(14)16(23)21-7-5-13-12(9-21)17(24)22-15(20-13)4-6-19-22/h2-4,6,8,19H,5,7,9H2,1H3
InChIKeyDHPGOMYEOZZBCT-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.88
Rot. Bonds2

About 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183982) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183982
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H15ClN4O3/c1-25-14-3-2-10(18)8-11(14)16(23)21-7-5-13-12(9-21)17(24)22-15(20-13)4-6-19-22/h2-4,6,8,19H,5,7,9H2,1H3
InChIKeyDHPGOMYEOZZBCT-UHFFFAOYSA-N
XLogP1.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183982) is 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is COc1ccc(Cl)cc1C(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is DHPGOMYEOZZBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-25-14-3-2-10(18)8-11(14)16(23)21-7-5-13-12(9-21)17(24)22-15(20-13)4-6-19-22/h2-4,6,8,19H,5,7,9H2,1H3.
What are the key properties of 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 358.79 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-chloro-2-methoxybenzoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).