(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one

C90H86F9N5O9 — CID 158956587

IUPAC(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)NC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/2C30H29F3N2O3.C30H28F3NO3/c1-19-21(8-5-13-34-19)15-26(36)22-9-10-24-25(14-22)35-27(37)16-23-18-29(38,30(31,32)33)12-11-28(23,24)17-20-6-3-2-4-7-20;1-19-21(8-5-13-34-19)15-26(36)22-9-10-25-24(14-22)27(37)35-18-23-17-29(38,30(31,32)33)12-11-28(23,25)16-20-6-3-2-4-7-20;1-19-21(8-5-13-34-19)15-26(35)22-9-10-25-24(14-22)27(36)16-23-18-29(37,30(31,32)33)12-11-28(23,25)17-20-6-3-2-4-7-20/h2*2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37);2-10,13-14,23,37H,11-12,15-18H2,1H3/t23-,28-,29?;23-,28+,29?;23-,28-,29?/m010/s1
InChIKeyJMBSBNUSAJAJPT-RHYZJXMRSA-N
MW1552.69 g/mol
LogP16.84
Rot. Bonds15

About (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one

(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one (PubChem CID 158956587) has the molecular formula C90H86F9N5O9 and a molecular weight of 1552.69 g/mol. Its IUPAC name is (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one.

Molecular Properties

Compound Name(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one
PubChem CID158956587
Molecular FormulaC90H86F9N5O9
Molecular Weight1552.69 g/mol
Exact Mass1551.63
IUPAC Name(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)NC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/2C30H29F3N2O3.C30H28F3NO3/c1-19-21(8-5-13-34-19)15-26(36)22-9-10-24-25(14-22)35-27(37)16-23-18-29(38,30(31,32)33)12-11-28(23,24)17-20-6-3-2-4-7-20;1-19-21(8-5-13-34-19)15-26(36)22-9-10-25-24(14-22)27(37)35-18-23-17-29(38,30(31,32)33)12-11-28(23,25)16-20-6-3-2-4-7-20;1-19-21(8-5-13-34-19)15-26(35)22-9-10-25-24(14-22)27(36)16-23-18-29(37,30(31,32)33)12-11-28(23,25)17-20-6-3-2-4-7-20/h2*2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37);2-10,13-14,23,37H,11-12,15-18H2,1H3/t23-,28-,29?;23-,28+,29?;23-,28-,29?/m010/s1
InChIKeyJMBSBNUSAJAJPT-RHYZJXMRSA-N
XLogP16.84
TPSA225.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.69
LogP ≤ 516.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one?
The IUPAC name of (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one (CID 158956587) is (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one.
What is the SMILES notation for (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one?
The canonical SMILES for (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one is Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)NC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one?
The InChIKey is JMBSBNUSAJAJPT-RHYZJXMRSA-N. The full InChI is InChI=1S/2C30H29F3N2O3.C30H28F3NO3/c1-19-21(8-5-13-34-19)15-26(36)22-9-10-24-25(14-22)35-27(37)16-23-18-29(38,30(31,32)33)12-11-28(23,24)17-20-6-3-2-4-7-20;1-19-21(8-5-13-34-19)15-26(36)22-9-10-25-24(14-22)27(37)35-18-23-17-29(38,30(31,32)33)12-11-28(23,25)16-20-6-3-2-4-7-20;1-19-21(8-5-13-34-19)15-26(35)22-9-10-25-24(14-22)27(36)16-23-18-29(37,30(31,32)33)12-11-28(23,25)17-20-6-3-2-4-7-20/h2*2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37);2-10,13-14,23,37H,11-12,15-18H2,1H3/t23-,28-,29?;23-,28+,29?;23-,28-,29?/m010/s1.
What are the key properties of (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one?
(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one has a molecular weight of 1552.69 g/mol, XLogP of 16.84, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one is sourced from PubChem (CID 158956587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).