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

C32H25BrFN7O3 — CID 155445933

IUPAC4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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(F)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C32H25BrFN7O3/c1-36-29(42)20-4-9-24(10-5-20)40-30-27(37-16-19-2-7-23(34)8-3-19)17-38-41(30)28-18-39(13-12-25(28)32(40)44)31(43)21-6-11-26(33)22(14-21)15-35/h2-11,14,17,37H,12-13,16,18H2,1H3,(H,36,42)
InChIKeyNFVBYRIJCZWBSG-UHFFFAOYSA-N
MW654.50 g/mol
LogP4.43
Rot. Bonds6

About 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155445933) has the molecular formula C32H25BrFN7O3 and a molecular weight of 654.50 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID155445933
Molecular FormulaC32H25BrFN7O3
Molecular Weight654.50 g/mol
Exact Mass653.12
IUPAC Name4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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(F)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C32H25BrFN7O3/c1-36-29(42)20-4-9-24(10-5-20)40-30-27(37-16-19-2-7-23(34)8-3-19)17-38-41(30)28-18-39(13-12-25(28)32(40)44)31(43)21-6-11-26(33)22(14-21)15-35/h2-11,14,17,37H,12-13,16,18H2,1H3,(H,36,42)
InChIKeyNFVBYRIJCZWBSG-UHFFFAOYSA-N
XLogP4.43
TPSA124.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155445933) is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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(F)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is NFVBYRIJCZWBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrFN7O3/c1-36-29(42)20-4-9-24(10-5-20)40-30-27(37-16-19-2-7-23(34)8-3-19)17-38-41(30)28-18-39(13-12-25(28)32(40)44)31(43)21-6-11-26(33)22(14-21)15-35/h2-11,14,17,37H,12-13,16,18H2,1H3,(H,36,42).
What are the key properties of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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 654.50 g/mol, XLogP of 4.43, 6 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-cyanobenzoyl)-5-[(4-fluorophenyl)methylamino]-8-oxo-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 155445933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).