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

C34H26BrF3N6O2 — CID 163384078

IUPAC5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCn1cncc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C34H26BrF3N6O2/c1-41-20-39-18-29(41)22-7-10-25(11-8-22)43-31-24(15-21-5-3-2-4-6-21)17-40-44(31)30-19-42(14-13-26(30)33(43)46)32(45)23-9-12-28(35)27(16-23)34(36,37)38/h2-12,16-18,20H,13-15,19H2,1H3
InChIKeyNTHJWRAWMQQPPR-UHFFFAOYSA-N
MW687.52 g/mol
LogP6.46
Rot. Bonds5

About 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384078) has the molecular formula C34H26BrF3N6O2 and a molecular weight of 687.52 g/mol. Its IUPAC name is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163384078
Molecular FormulaC34H26BrF3N6O2
Molecular Weight687.52 g/mol
Exact Mass686.13
IUPAC Name5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCn1cncc1-c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C34H26BrF3N6O2/c1-41-20-39-18-29(41)22-7-10-25(11-8-22)43-31-24(15-21-5-3-2-4-6-21)17-40-44(31)30-19-42(14-13-26(30)33(43)46)32(45)23-9-12-28(35)27(16-23)34(36,37)38/h2-12,16-18,20H,13-15,19H2,1H3
InChIKeyNTHJWRAWMQQPPR-UHFFFAOYSA-N
XLogP6.46
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.52
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384078) is 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cn1cncc1-c1ccc(-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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is NTHJWRAWMQQPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrF3N6O2/c1-41-20-39-18-29(41)22-7-10-25(11-8-22)43-31-24(15-21-5-3-2-4-6-21)17-40-44(31)30-19-42(14-13-26(30)33(43)46)32(45)23-9-12-28(35)27(16-23)34(36,37)38/h2-12,16-18,20H,13-15,19H2,1H3.
What are the key properties of 5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(3-methylimidazol-4-yl)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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 687.52 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 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-(3-methylimidazol-4-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163384078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).