(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide

C30H32F3N3O2 — CID 66549357

IUPAC(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CN(C)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H32F3N3O2/c1-20-26(9-6-14-34-20)35-27(37)22-10-11-25-23(15-22)18-36(2)19-24-17-29(38,30(31,32)33)13-12-28(24,25)16-21-7-4-3-5-8-21/h3-11,14-15,24,38H,12-13,16-19H2,1-2H3,(H,35,37)/t24-,28-,29+/m0/s1
InChIKeyVEQNLSHRTRSWBO-RVVSJWLRSA-N
MW523.60 g/mol
LogP5.66
Rot. Bonds4

About (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide

(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide (PubChem CID 66549357) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide.

Molecular Properties

Compound Name(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide
PubChem CID66549357
Molecular FormulaC30H32F3N3O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)CN(C)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H32F3N3O2/c1-20-26(9-6-14-34-20)35-27(37)22-10-11-25-23(15-22)18-36(2)19-24-17-29(38,30(31,32)33)13-12-28(24,25)16-21-7-4-3-5-8-21/h3-11,14-15,24,38H,12-13,16-19H2,1-2H3,(H,35,37)/t24-,28-,29+/m0/s1
InChIKeyVEQNLSHRTRSWBO-RVVSJWLRSA-N
XLogP5.66
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide?
The IUPAC name of (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide (CID 66549357) is (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide.
What is the SMILES notation for (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide?
The canonical SMILES for (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)CN(C)C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide?
The InChIKey is VEQNLSHRTRSWBO-RVVSJWLRSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-20-26(9-6-14-34-20)35-27(37)22-10-11-25-23(15-22)18-36(2)19-24-17-29(38,30(31,32)33)13-12-28(24,25)16-21-7-4-3-5-8-21/h3-11,14-15,24,38H,12-13,16-19H2,1-2H3,(H,35,37)/t24-,28-,29+/m0/s1.
What are the key properties of (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide?
(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepine-9-carboxamide is sourced from PubChem (CID 66549357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).