(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

C30H29F3N2O3 — CID 158956589

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
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H29F3N2O3/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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37)/t23-,28-,29?/m0/s1
InChIKeyHDZXACDBQGAFCH-CLVITIIGSA-N
MW522.57 g/mol
LogP5.73
Rot. Bonds5

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

(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 (PubChem CID 158956589) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 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.

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
PubChem CID158956589
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
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
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)NC(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H29F3N2O3/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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37)/t23-,28-,29?/m0/s1
InChIKeyHDZXACDBQGAFCH-CLVITIIGSA-N
XLogP5.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 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?
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 (CID 158956589) 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.
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?
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 is 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?
The InChIKey is HDZXACDBQGAFCH-CLVITIIGSA-N. The full InChI is InChI=1S/C30H29F3N2O3/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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37)/t23-,28-,29?/m0/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?
(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 has a molecular weight of 522.57 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 158956589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).