4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C67H52Br2F6N12O5 — CID 163383868

IUPAC4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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(Cc5cccc(Cn6cnnc6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)[C@H](C)C8)cc6)c5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/C67H52Br2F6N12O5/c1-37-24-50-56(34-82(37)62(89)44-16-22-54(68)52(29-44)66(70,71)72)86-60(46(31-78-86)27-39-8-5-4-6-9-39)84(64(50)91)48-18-12-42(13-19-48)58-80-77-36-81(58)33-41-11-7-10-40(26-41)28-47-32-79-87-57-35-83(63(90)45-17-23-55(69)53(30-45)67(73,74)75)38(2)25-51(57)65(92)85(61(47)87)49-20-14-43(15-21-49)59(88)76-3/h4-23,26,29-32,36-38H,24-25,27-28,33-35H2,1-3H3,(H,76,88)/t37-,38-/m1/s1
InChIKeyFYSPDKAWABTQRU-XPSQVAKYSA-N
MW1379.03 g/mol
LogP11.87
Rot. Bonds12

About 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 163383868) has the molecular formula C67H52Br2F6N12O5 and a molecular weight of 1379.03 g/mol. Its IUPAC name is 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID163383868
Molecular FormulaC67H52Br2F6N12O5
Molecular Weight1379.03 g/mol
Exact Mass1376.25
IUPAC Name4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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(Cc5cccc(Cn6cnnc6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)[C@H](C)C8)cc6)c5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/C67H52Br2F6N12O5/c1-37-24-50-56(34-82(37)62(89)44-16-22-54(68)52(29-44)66(70,71)72)86-60(46(31-78-86)27-39-8-5-4-6-9-39)84(64(50)91)48-18-12-42(13-19-48)58-80-77-36-81(58)33-41-11-7-10-40(26-41)28-47-32-79-87-57-35-83(63(90)45-17-23-55(69)53(30-45)67(73,74)75)38(2)25-51(57)65(92)85(61(47)87)49-20-14-43(15-21-49)59(88)76-3/h4-23,26,29-32,36-38H,24-25,27-28,33-35H2,1-3H3,(H,76,88)/t37-,38-/m1/s1
InChIKeyFYSPDKAWABTQRU-XPSQVAKYSA-N
XLogP11.87
TPSA179.03 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.03
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 163383868) is 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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(Cc5cccc(Cn6cnnc6-c6ccc(-n7c(=O)c8c(n9ncc(Cc%10ccccc%10)c79)CN(C(=O)c7ccc(Br)c(C(F)(F)F)c7)[C@H](C)C8)cc6)c5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.
What is the InChIKey of 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 FYSPDKAWABTQRU-XPSQVAKYSA-N. The full InChI is InChI=1S/C67H52Br2F6N12O5/c1-37-24-50-56(34-82(37)62(89)44-16-22-54(68)52(29-44)66(70,71)72)86-60(46(31-78-86)27-39-8-5-4-6-9-39)84(64(50)91)48-18-12-42(13-19-48)58-80-77-36-81(58)33-41-11-7-10-40(26-41)28-47-32-79-87-57-35-83(63(90)45-17-23-55(69)53(30-45)67(73,74)75)38(2)25-51(57)65(92)85(61(47)87)49-20-14-43(15-21-49)59(88)76-3/h4-23,26,29-32,36-38H,24-25,27-28,33-35H2,1-3H3,(H,76,88)/t37-,38-/m1/s1.
What are the key properties of 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 1379.03 g/mol, XLogP of 11.87, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-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 163383868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).