N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide

C30H28F3N3O5 — CID 121428930

IUPACN-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
SMILESCN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CNC(=O)c3ccccc3)CC[C@@H]21
InChIInChI=1S/C30H28F3N3O5/c1-36-24-13-12-22(16-34-27(37)18-5-3-2-4-6-18)41-26(24)17-40-25-14-11-21(15-23(25)29(36)39)35-28(38)19-7-9-20(10-8-19)30(31,32)33/h2-11,14-15,22,24,26H,12-13,16-17H2,1H3,(H,34,37)(H,35,38)/t22-,24-,26-/m0/s1
InChIKeyQFCKCRRXCXQQMM-GVUKDKGQSA-N
MW567.56 g/mol
LogP4.77
Rot. Bonds5

About N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide

N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide (PubChem CID 121428930) has the molecular formula C30H28F3N3O5 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
PubChem CID121428930
Molecular FormulaC30H28F3N3O5
Molecular Weight567.56 g/mol
Exact Mass567.20
IUPAC NameN-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
SMILESCN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CNC(=O)c3ccccc3)CC[C@@H]21
InChIInChI=1S/C30H28F3N3O5/c1-36-24-13-12-22(16-34-27(37)18-5-3-2-4-6-18)41-26(24)17-40-25-14-11-21(15-23(25)29(36)39)35-28(38)19-7-9-20(10-8-19)30(31,32)33/h2-11,14-15,22,24,26H,12-13,16-17H2,1H3,(H,34,37)(H,35,38)/t22-,24-,26-/m0/s1
InChIKeyQFCKCRRXCXQQMM-GVUKDKGQSA-N
XLogP4.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide (CID 121428930) is N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide is CN1C(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2O[C@H](CNC(=O)c3ccccc3)CC[C@@H]21.
What is the InChIKey of N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is QFCKCRRXCXQQMM-GVUKDKGQSA-N. The full InChI is InChI=1S/C30H28F3N3O5/c1-36-24-13-12-22(16-34-27(37)18-5-3-2-4-6-18)41-26(24)17-40-25-14-11-21(15-23(25)29(36)39)35-28(38)19-7-9-20(10-8-19)30(31,32)33/h2-11,14-15,22,24,26H,12-13,16-17H2,1H3,(H,34,37)(H,35,38)/t22-,24-,26-/m0/s1.
What are the key properties of N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide?
N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 567.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 121428930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).