(11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C66H52Br2F6N16O5 — CID 163384098

IUPAC(11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1nn[nH]c1-c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nn1Cc1cccc(Cc2cnn3c4c(c(=O)n(-c5ccc(-c6nn(C)c(=O)[nH]6)cc5)c23)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C4)c1
InChIInChI=1S/C66H52Br2F6N16O5/c1-34-21-46-53(32-84(34)60(91)41-15-19-50(67)48(26-41)65(69,70)71)89-58(87(62(46)93)45-17-13-40(14-18-45)57-77-64(95)83(4)81-57)44(30-75-89)25-38-11-8-12-39(23-38)31-86-52(56-36(3)78-82-79-56)28-55(80-86)88-59-43(24-37-9-6-5-7-10-37)29-76-90(59)54-33-85(35(2)22-47(54)63(88)94)61(92)42-16-20-51(68)49(27-42)66(72,73)74/h5-20,23,26-30,34-35H,21-22,24-25,31-33H2,1-4H3,(H,77,81,95)(H,78,79,82)/t34-,35-/m0/s1
InChIKeyPKKFEQDZFOMBLR-PXLJZGITSA-N
MW1423.04 g/mol
LogP10.63
Rot. Bonds12

About (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163384098) has the molecular formula C66H52Br2F6N16O5 and a molecular weight of 1423.04 g/mol. Its IUPAC name is (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163384098
Molecular FormulaC66H52Br2F6N16O5
Molecular Weight1423.04 g/mol
Exact Mass1420.26
IUPAC Name(11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1nn[nH]c1-c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nn1Cc1cccc(Cc2cnn3c4c(c(=O)n(-c5ccc(-c6nn(C)c(=O)[nH]6)cc5)c23)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C4)c1
InChIInChI=1S/C66H52Br2F6N16O5/c1-34-21-46-53(32-84(34)60(91)41-15-19-50(67)48(26-41)65(69,70)71)89-58(87(62(46)93)45-17-13-40(14-18-45)57-77-64(95)83(4)81-57)44(30-75-89)25-38-11-8-12-39(23-38)31-86-52(56-36(3)78-82-79-56)28-55(80-86)88-59-43(24-37-9-6-5-7-10-37)29-76-90(59)54-33-85(35(2)22-47(54)63(88)94)61(92)42-16-20-51(68)49(27-42)66(72,73)74/h5-20,23,26-30,34-35H,21-22,24-25,31-33H2,1-4H3,(H,77,81,95)(H,78,79,82)/t34-,35-/m0/s1
InChIKeyPKKFEQDZFOMBLR-PXLJZGITSA-N
XLogP10.63
TPSA229.29 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.04
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-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 (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163384098) is (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-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 (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1nn[nH]c1-c1cc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)nn1Cc1cccc(Cc2cnn3c4c(c(=O)n(-c5ccc(-c6nn(C)c(=O)[nH]6)cc5)c23)C[C@H](C)N(C(=O)c2ccc(Br)c(C(F)(F)F)c2)C4)c1.
What is the InChIKey of (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is PKKFEQDZFOMBLR-PXLJZGITSA-N. The full InChI is InChI=1S/C66H52Br2F6N16O5/c1-34-21-46-53(32-84(34)60(91)41-15-19-50(67)48(26-41)65(69,70)71)89-58(87(62(46)93)45-17-13-40(14-18-45)57-77-64(95)83(4)81-57)44(30-75-89)25-38-11-8-12-39(23-38)31-86-52(56-36(3)78-82-79-56)28-55(80-86)88-59-43(24-37-9-6-5-7-10-37)29-76-90(59)54-33-85(35(2)22-47(54)63(88)94)61(92)42-16-20-51(68)49(27-42)66(72,73)74/h5-20,23,26-30,34-35H,21-22,24-25,31-33H2,1-4H3,(H,77,81,95)(H,78,79,82)/t34-,35-/m0/s1.
What are the key properties of (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-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 1423.04 g/mol, XLogP of 10.63, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-[[3-[[3-[(11S)-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]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-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 163384098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).