4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide

C34H29BrN6O3 — CID 155655975

IUPAC4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide
SMILES[C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccc(C(=O)NC(C)C)cc4)c3=O)C2)ccc1Br
InChIInChI=1S/C34H29BrN6O3/c1-21(2)38-31(42)23-9-12-26(13-10-23)40-32-25(17-22-7-5-4-6-8-22)19-37-41(32)30-20-39(16-15-27(30)34(40)44)33(43)24-11-14-28(35)29(18-24)36-3/h4-14,18-19,21H,15-17,20H2,1-2H3,(H,38,42)
InChIKeyKJINHIZLQBFZLT-UHFFFAOYSA-N
MW649.55 g/mol
LogP5.73
Rot. Bonds6

About 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide

4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide (PubChem CID 155655975) has the molecular formula C34H29BrN6O3 and a molecular weight of 649.55 g/mol. Its IUPAC name is 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide
PubChem CID155655975
Molecular FormulaC34H29BrN6O3
Molecular Weight649.55 g/mol
Exact Mass648.15
IUPAC Name4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide
SMILES[C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccc(C(=O)NC(C)C)cc4)c3=O)C2)ccc1Br
InChIInChI=1S/C34H29BrN6O3/c1-21(2)38-31(42)23-9-12-26(13-10-23)40-32-25(17-22-7-5-4-6-8-22)19-37-41(32)30-20-39(16-15-27(30)34(40)44)33(43)24-11-14-28(35)29(18-24)36-3/h4-14,18-19,21H,15-17,20H2,1-2H3,(H,38,42)
InChIKeyKJINHIZLQBFZLT-UHFFFAOYSA-N
XLogP5.73
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide (CID 155655975) is 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide is [C-]#[N+]c1cc(C(=O)N2CCc3c(n4ncc(Cc5ccccc5)c4n(-c4ccc(C(=O)NC(C)C)cc4)c3=O)C2)ccc1Br.
What is the InChIKey of 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide?
The InChIKey is KJINHIZLQBFZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN6O3/c1-21(2)38-31(42)23-9-12-26(13-10-23)40-32-25(17-22-7-5-4-6-8-22)19-37-41(32)30-20-39(16-15-27(30)34(40)44)33(43)24-11-14-28(35)29(18-24)36-3/h4-14,18-19,21H,15-17,20H2,1-2H3,(H,38,42).
What are the key properties of 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide?
4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide has a molecular weight of 649.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-12-(4-bromo-3-isocyanobenzoyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 155655975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).