N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide

C30H23BrClN5O4 — CID 155445726

IUPACN-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NC(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C30H23BrClN5O4/c1-41-21-10-8-20(9-11-21)36-28-25(34-27(38)18-5-3-2-4-6-18)16-33-37(28)26-17-35(14-13-22(26)30(36)40)29(39)19-7-12-23(31)24(32)15-19/h2-12,15-16H,13-14,17H2,1H3,(H,34,38)
InChIKeyHDOYVGHCSYJHAF-UHFFFAOYSA-N
MW632.90 g/mol
LogP5.36
Rot. Bonds5

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

N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide (PubChem CID 155445726) has the molecular formula C30H23BrClN5O4 and a molecular weight of 632.90 g/mol. Its IUPAC name is N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide.

Molecular Properties

Compound NameN-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide
PubChem CID155445726
Molecular FormulaC30H23BrClN5O4
Molecular Weight632.90 g/mol
Exact Mass631.06
IUPAC NameN-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NC(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C30H23BrClN5O4/c1-41-21-10-8-20(9-11-21)36-28-25(34-27(38)18-5-3-2-4-6-18)16-33-37(28)26-17-35(14-13-22(26)30(36)40)29(39)19-7-12-23(31)24(32)15-19/h2-12,15-16H,13-14,17H2,1H3,(H,34,38)
InChIKeyHDOYVGHCSYJHAF-UHFFFAOYSA-N
XLogP5.36
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide?
The IUPAC name of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide (CID 155445726) is N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide.
What is the SMILES notation for N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide?
The canonical SMILES for N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide is COc1ccc(-n2c(=O)c3c(n4ncc(NC(=O)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide?
The InChIKey is HDOYVGHCSYJHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrClN5O4/c1-41-21-10-8-20(9-11-21)36-28-25(34-27(38)18-5-3-2-4-6-18)16-33-37(28)26-17-35(14-13-22(26)30(36)40)29(39)19-7-12-23(31)24(32)15-19/h2-12,15-16H,13-14,17H2,1H3,(H,34,38).
What are the key properties of N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide?
N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide has a molecular weight of 632.90 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-(4-bromo-3-chlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]benzamide is sourced from PubChem (CID 155445726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).