N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide

C27H28N2O3S — CID 93120799

IUPACN-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H28N2O3S/c1-2-24-27(31)29(23-11-5-8-18-7-3-4-10-22(18)23)17-19-15-20(12-13-25(19)32-24)28-26(30)16-21-9-6-14-33-21/h3-4,6-7,9-10,12-15,23-24H,2,5,8,11,16-17H2,1H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyWQCAUHIGVLROIM-DNQXCXABSA-N
MW460.60 g/mol
LogP5.51
Rot. Bonds5

About N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide

N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 93120799) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
PubChem CID93120799
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESCC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C27H28N2O3S/c1-2-24-27(31)29(23-11-5-8-18-7-3-4-10-22(18)23)17-19-15-20(12-13-25(19)32-24)28-26(30)16-21-9-6-14-33-21/h3-4,6-7,9-10,12-15,23-24H,2,5,8,11,16-17H2,1H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyWQCAUHIGVLROIM-DNQXCXABSA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide with MolForge

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120871
N-[(2S)-2-methyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120870
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-(3-methoxyphenyl)acetamide
CID 93120827
[2-[[(2R)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124045
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
CID 42804140
2-(4-fluorophenyl)-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93120833
N-[(2R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120957
4-chloro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93120863
1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
CID 93121808
1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea
CID 93121827
N-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 95240052

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (CID 93120799) is N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@@H]2CCCc3ccccc32)C1=O.
What is the InChIKey of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The InChIKey is WQCAUHIGVLROIM-DNQXCXABSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-2-24-27(31)29(23-11-5-8-18-7-3-4-10-22(18)23)17-19-15-20(12-13-25(19)32-24)28-26(30)16-21-9-6-14-33-21/h3-4,6-7,9-10,12-15,23-24H,2,5,8,11,16-17H2,1H3,(H,28,30)/t23-,24-/m1/s1.
What are the key properties of N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 460.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 93120799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).