(7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one

C60H57F6N3O6 — CID 160835144

IUPAC(7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H29F3N2O3.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(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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37);2-10,13-14,23,37H,11-12,15-18H2,1H3/t2*23-,28+,29-/m11/s1
InChIKeySHHVIVOYGIHCCI-KGKBNKJMSA-N
MW1030.12 g/mol
LogP11.71
Rot. Bonds10

About (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one

(7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one (PubChem CID 160835144) has the molecular formula C60H57F6N3O6 and a molecular weight of 1030.12 g/mol. Its IUPAC name is (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one.

Molecular Properties

Compound Name(7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one
PubChem CID160835144
Molecular FormulaC60H57F6N3O6
Molecular Weight1030.12 g/mol
Exact Mass1029.42
IUPAC Name(7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H29F3N2O3.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(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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37);2-10,13-14,23,37H,11-12,15-18H2,1H3/t2*23-,28+,29-/m11/s1
InChIKeySHHVIVOYGIHCCI-KGKBNKJMSA-N
XLogP11.71
TPSA146.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.12
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4bS,7R,8aR)-4b,5,6,7,8,8a,9,10-Octahydro-7-hydroxy-N-(2-methyl-3-pyridinyl)-4b-(phenylmethyl)-7-(trifluoromethyl)-2-phenanthrenecarboxamide
CID 24873449
US8901310, Comparator A
CID 11444034
US8901310, Comparator C
CID 67472770
US8901310, Comparator I
CID 68226610
US8901310, Comparator E
CID 68226933
US8901310, Comparator H
CID 90165578
4b-benzyl-7-hydroxy-N-[(2-methyl-3-pyridinyl)methyl]-7-(3,3,3-trifluoropropyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 20591117
(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-N-(2-methyl-3-pyridinyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 57720834
(7aR,9R,11aS)-11a-benzyl-9-hydroxy-5-oxo-9-trifluoromethyl-6,7,7a,8,9,10,11,11a-octahydro-5H-dibenzo[a,c]cycloheptene-3-carboxylic acid (2-methyl-pyridin-3-yl)-amide
CID 66549356
(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methylpyridin-3-yl)-3-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydro-1H-dibenzo[c,e]azepine-9-carboxamide
CID 66549357
(4bS,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-10-oxo-7-(trifluoromethyl)-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide
CID 66550781
(4bR,7R)-4-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxamide
CID 66975172

Frequently Asked Questions

What is the IUPAC name of (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one?
The IUPAC name of (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one (CID 160835144) is (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one.
What is the SMILES notation for (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one?
The canonical SMILES for (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one is Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one?
The InChIKey is SHHVIVOYGIHCCI-KGKBNKJMSA-N. The full InChI is InChI=1S/C30H29F3N2O3.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(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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37);2-10,13-14,23,37H,11-12,15-18H2,1H3/t2*23-,28+,29-/m11/s1.
What are the key properties of (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one?
(7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one has a molecular weight of 1030.12 g/mol, XLogP of 11.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS,9R,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;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one is sourced from PubChem (CID 160835144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).