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

C32H25BrClF3N6O4 — CID 163201672

IUPAC4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C32H25BrClF3N6O4/c1-38-28(44)19-4-7-21(8-5-19)42-29-26(39-15-18-2-9-22(10-3-18)47-32(35,36)37)16-40-43(29)27-17-41(13-12-23(27)31(42)46)30(45)20-6-11-24(33)25(34)14-20/h2-11,14,16,39H,12-13,15,17H2,1H3,(H,38,44)
InChIKeyGCEJFWISHXSABU-UHFFFAOYSA-N
MW729.94 g/mol
LogP5.97
Rot. Bonds7

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

4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 163201672) has the molecular formula C32H25BrClF3N6O4 and a molecular weight of 729.94 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID163201672
Molecular FormulaC32H25BrClF3N6O4
Molecular Weight729.94 g/mol
Exact Mass728.08
IUPAC Name4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C32H25BrClF3N6O4/c1-38-28(44)19-4-7-21(8-5-19)42-29-26(39-15-18-2-9-22(10-3-18)47-32(35,36)37)16-40-43(29)27-17-41(13-12-23(27)31(42)46)30(45)20-6-11-24(33)25(34)14-20/h2-11,14,16,39H,12-13,15,17H2,1H3,(H,38,44)
InChIKeyGCEJFWISHXSABU-UHFFFAOYSA-N
XLogP5.97
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.94
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 163201672) is 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is GCEJFWISHXSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrClF3N6O4/c1-38-28(44)19-4-7-21(8-5-19)42-29-26(39-15-18-2-9-22(10-3-18)47-32(35,36)37)16-40-43(29)27-17-41(13-12-23(27)31(42)46)30(45)20-6-11-24(33)25(34)14-20/h2-11,14,16,39H,12-13,15,17H2,1H3,(H,38,44).
What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 729.94 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromo-3-chlorobenzoyl)-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 163201672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).