5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C32H27BrF3N5O3 — CID 168664451

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNOCc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C32H27BrF3N5O3/c1-37-44-19-21-7-10-24(11-8-21)40-29-23(15-20-5-3-2-4-6-20)17-38-41(29)28-18-39(14-13-25(28)31(40)43)30(42)22-9-12-27(33)26(16-22)32(34,35)36/h2-12,16-17,37H,13-15,18-19H2,1H3
InChIKeyZCGPIELBVJWYEU-UHFFFAOYSA-N
MW666.50 g/mol
LogP5.71
Rot. Bonds7

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 168664451) has the molecular formula C32H27BrF3N5O3 and a molecular weight of 666.50 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID168664451
Molecular FormulaC32H27BrF3N5O3
Molecular Weight666.50 g/mol
Exact Mass665.12
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNOCc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C32H27BrF3N5O3/c1-37-44-19-21-7-10-24(11-8-21)40-29-23(15-20-5-3-2-4-6-20)17-38-41(29)28-18-39(14-13-25(28)31(40)43)30(42)22-9-12-27(33)26(16-22)32(34,35)36/h2-12,16-17,37H,13-15,18-19H2,1H3
InChIKeyZCGPIELBVJWYEU-UHFFFAOYSA-N
XLogP5.71
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 168664451) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-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-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNOCc1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is ZCGPIELBVJWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrF3N5O3/c1-37-44-19-21-7-10-24(11-8-21)40-29-23(15-20-5-3-2-4-6-20)17-38-41(29)28-18-39(14-13-25(28)31(40)43)30(42)22-9-12-27(33)26(16-22)32(34,35)36/h2-12,16-17,37H,13-15,18-19H2,1H3.
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 666.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 168664451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).