(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide

C32H35F3N2O4 — CID 140595340

IUPAC(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)COC[C@@H]1C[C@](O)(COC(C)C(F)(F)F)CC[C@]21Cc1ccccc1
InChIInChI=1S/C32H35F3N2O4/c1-21-28(9-6-14-36-21)37-29(38)24-10-11-27-25(15-24)18-40-19-26-17-30(39,20-41-22(2)32(33,34)35)12-13-31(26,27)16-23-7-4-3-5-8-23/h3-11,14-15,22,26,39H,12-13,16-20H2,1-2H3,(H,37,38)/t22?,26-,30-,31+/m0/s1
InChIKeyYUCORLJYSDGDHA-IQDVZISYSA-N
MW568.64 g/mol
LogP6.15
Rot. Bonds7

About (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide

(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide (PubChem CID 140595340) has the molecular formula C32H35F3N2O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide.

Molecular Properties

Compound Name(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
PubChem CID140595340
Molecular FormulaC32H35F3N2O4
Molecular Weight568.64 g/mol
Exact Mass568.25
IUPAC Name(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
SMILESCc1ncccc1NC(=O)c1ccc2c(c1)COC[C@@H]1C[C@](O)(COC(C)C(F)(F)F)CC[C@]21Cc1ccccc1
InChIInChI=1S/C32H35F3N2O4/c1-21-28(9-6-14-36-21)37-29(38)24-10-11-27-25(15-24)18-40-19-26-17-30(39,20-41-22(2)32(33,34)35)12-13-31(26,27)16-23-7-4-3-5-8-23/h3-11,14-15,22,26,39H,12-13,16-20H2,1-2H3,(H,37,38)/t22?,26-,30-,31+/m0/s1
InChIKeyYUCORLJYSDGDHA-IQDVZISYSA-N
XLogP6.15
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide with MolForge

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Related Compounds

11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
CID 77430636
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 157372623
(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
CID 66549546
(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 154694762
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
[(2R,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] dihydrogen phosphate
CID 166973350
(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549928
(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740520
(1S,11R,13S)-13-(ethoxymethyl)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595272
sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 45102226

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The IUPAC name of (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide (CID 140595340) is (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide.
What is the SMILES notation for (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The canonical SMILES for (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide is Cc1ncccc1NC(=O)c1ccc2c(c1)COC[C@@H]1C[C@](O)(COC(C)C(F)(F)F)CC[C@]21Cc1ccccc1.
What is the InChIKey of (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
The InChIKey is YUCORLJYSDGDHA-IQDVZISYSA-N. The full InChI is InChI=1S/C32H35F3N2O4/c1-21-28(9-6-14-36-21)37-29(38)24-10-11-27-25(15-24)18-40-19-26-17-30(39,20-41-22(2)32(33,34)35)12-13-31(26,27)16-23-7-4-3-5-8-23/h3-11,14-15,22,26,39H,12-13,16-20H2,1-2H3,(H,37,38)/t22?,26-,30-,31+/m0/s1.
What are the key properties of (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide?
(3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide has a molecular weight of 568.64 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,11bR)-11b-benzyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide is sourced from PubChem (CID 140595340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).