12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C29H25BrF3N7O2 — CID 163383942

IUPAC12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(CC6CC6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12
InChIInChI=1S/C29H25BrF3N7O2/c1-34-25-19-6-5-18(12-23(19)36-37-25)39-26-17(10-15-2-3-15)13-35-40(26)24-14-38(9-8-20(24)28(39)42)27(41)16-4-7-22(30)21(11-16)29(31,32)33/h4-7,11-13,15H,2-3,8-10,14H2,1H3,(H2,34,36,37)
InChIKeyBPXUDDTYKAEHMD-UHFFFAOYSA-N
MW640.46 g/mol
LogP5.34
Rot. Bonds5

About 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383942) has the molecular formula C29H25BrF3N7O2 and a molecular weight of 640.46 g/mol. Its IUPAC name is 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383942
Molecular FormulaC29H25BrF3N7O2
Molecular Weight640.46 g/mol
Exact Mass639.12
IUPAC Name12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(CC6CC6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12
InChIInChI=1S/C29H25BrF3N7O2/c1-34-25-19-6-5-18(12-23(19)36-37-25)39-26-17(10-15-2-3-15)13-35-40(26)24-14-38(9-8-20(24)28(39)42)27(41)16-4-7-22(30)21(11-16)29(31,32)33/h4-7,11-13,15H,2-3,8-10,14H2,1H3,(H2,34,36,37)
InChIKeyBPXUDDTYKAEHMD-UHFFFAOYSA-N
XLogP5.34
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383942) is 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CNc1n[nH]c2cc(-n3c(=O)c4c(n5ncc(CC6CC6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC4)ccc12.
What is the InChIKey of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is BPXUDDTYKAEHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF3N7O2/c1-34-25-19-6-5-18(12-23(19)36-37-25)39-26-17(10-15-2-3-15)13-35-40(26)24-14-38(9-8-20(24)28(39)42)27(41)16-4-7-22(30)21(11-16)29(31,32)33/h4-7,11-13,15H,2-3,8-10,14H2,1H3,(H2,34,36,37).
What are the key properties of 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 640.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).