benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate

C33H32F6N2O5 — CID 89203552

IUPACbenzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC2NC(=O)OCC[C@H]2N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H32F6N2O5/c1-21(23-16-25(32(34,35)36)18-26(17-23)33(37,38)39)46-20-31(24-10-6-3-7-11-24)14-12-27-28(13-15-44-29(42)40-27)41(31)30(43)45-19-22-8-4-2-5-9-22/h2-11,16-18,21,27-28H,12-15,19-20H2,1H3,(H,40,42)/t21-,27?,28-,31-/m1/s1
InChIKeyWCUXLBYFIYGGES-RTYWXQCPSA-N
MW650.62 g/mol
LogP8.00
Rot. Bonds7

About benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate

benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate (PubChem CID 89203552) has the molecular formula C33H32F6N2O5 and a molecular weight of 650.62 g/mol. Its IUPAC name is benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate
PubChem CID89203552
Molecular FormulaC33H32F6N2O5
Molecular Weight650.62 g/mol
Exact Mass650.22
IUPAC Namebenzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC2NC(=O)OCC[C@H]2N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H32F6N2O5/c1-21(23-16-25(32(34,35)36)18-26(17-23)33(37,38)39)46-20-31(24-10-6-3-7-11-24)14-12-27-28(13-15-44-29(42)40-27)41(31)30(43)45-19-22-8-4-2-5-9-22/h2-11,16-18,21,27-28H,12-15,19-20H2,1H3,(H,40,42)/t21-,27?,28-,31-/m1/s1
InChIKeyWCUXLBYFIYGGES-RTYWXQCPSA-N
XLogP8.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate with MolForge

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Related Compounds

benzyl 5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-3a,6,7,7a-tetrahydro-3H-[1,3]oxazolo[4,5-b]pyridine-4-carboxylate
CID 162569068
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 58701975
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 135001632
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate
CID 58723326
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
CID 173492536
benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate
CID 123942154
7-[1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxymethyl]-7-phenyl-1,4,5,5a,6,8,9,9a-octahydropyrido[3,2-d][1,3]oxazepin-2-one
CID 71029113
benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 58238953
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate
CID 160842672
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091024

Frequently Asked Questions

What is the IUPAC name of benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate?
The IUPAC name of benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate (CID 89203552) is benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate.
What is the SMILES notation for benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate?
The canonical SMILES for benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC2NC(=O)OCC[C@H]2N1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate?
The InChIKey is WCUXLBYFIYGGES-RTYWXQCPSA-N. The full InChI is InChI=1S/C33H32F6N2O5/c1-21(23-16-25(32(34,35)36)18-26(17-23)33(37,38)39)46-20-31(24-10-6-3-7-11-24)14-12-27-28(13-15-44-29(42)40-27)41(31)30(43)45-19-22-8-4-2-5-9-22/h2-11,16-18,21,27-28H,12-15,19-20H2,1H3,(H,40,42)/t21-,27?,28-,31-/m1/s1.
What are the key properties of benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate?
benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate has a molecular weight of 650.62 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5aR,7S)-7-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-7-phenyl-4,5,5a,8,9,9a-hexahydro-1H-pyrido[3,2-d][1,3]oxazepine-6-carboxylate is sourced from PubChem (CID 89203552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).