(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

C30H29F3N2O3 — CID 158956590

IUPAC(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)NC[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)22-9-10-25-24(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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37)/t23-,28+,29?/m1/s1
InChIKeyVEXHIUDTSAJTFH-DMBAQLKUSA-N
MW522.57 g/mol
LogP5.13
Rot. Bonds5

About (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

(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 158956590) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is (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(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 CID158956590
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name(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)NC[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)22-9-10-25-24(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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37)/t23-,28+,29?/m1/s1
InChIKeyVEXHIUDTSAJTFH-DMBAQLKUSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 (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 (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 158956590) is (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 (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 (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)NC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (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 VEXHIUDTSAJTFH-DMBAQLKUSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-19-21(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/h2-10,13-14,23,38H,11-12,15-18H2,1H3,(H,35,37)/t23-,28+,29?/m1/s1.
What are the key properties of (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?
(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 522.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 158956590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).