5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C29H23BrClN5O3 — CID 155445915

IUPAC5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(Nc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C29H23BrClN5O3/c1-39-21-10-8-20(9-11-21)35-27-25(33-19-5-3-2-4-6-19)16-32-36(27)26-17-34(14-13-22(26)29(35)38)28(37)18-7-12-23(30)24(31)15-18/h2-12,15-16,33H,13-14,17H2,1H3
InChIKeyAIJBWSAHOWVIOO-UHFFFAOYSA-N
MW604.89 g/mol
LogP5.85
Rot. Bonds5

About 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155445915) has the molecular formula C29H23BrClN5O3 and a molecular weight of 604.89 g/mol. Its IUPAC name is 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155445915
Molecular FormulaC29H23BrClN5O3
Molecular Weight604.89 g/mol
Exact Mass603.07
IUPAC Name5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(Nc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C29H23BrClN5O3/c1-39-21-10-8-20(9-11-21)35-27-25(33-19-5-3-2-4-6-19)16-32-36(27)26-17-34(14-13-22(26)29(35)38)28(37)18-7-12-23(30)24(31)15-18/h2-12,15-16,33H,13-14,17H2,1H3
InChIKeyAIJBWSAHOWVIOO-UHFFFAOYSA-N
XLogP5.85
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.89
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155445915) is 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(-n2c(=O)c3c(n4ncc(Nc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is AIJBWSAHOWVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN5O3/c1-39-21-10-8-20(9-11-21)35-27-25(33-19-5-3-2-4-6-19)16-32-36(27)26-17-34(14-13-22(26)29(35)38)28(37)18-7-12-23(30)24(31)15-18/h2-12,15-16,33H,13-14,17H2,1H3.
What are the key properties of 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 604.89 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 155445915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).