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

C26H26N2O3S — CID 93120871

IUPACN-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C26H26N2O3S/c1-17-26(30)28(23-10-4-7-18-6-2-3-9-22(18)23)16-19-14-20(11-12-24(19)31-17)27-25(29)15-21-8-5-13-32-21/h2-3,5-6,8-9,11-14,17,23H,4,7,10,15-16H2,1H3,(H,27,29)/t17-,23+/m1/s1
InChIKeyJRHJROJJVRLOTO-HXOBKFHXSA-N
MW446.57 g/mol
LogP5.12
Rot. Bonds4

About 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

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 (PubChem CID 93120871) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
PubChem CID93120871
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESC[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C26H26N2O3S/c1-17-26(30)28(23-10-4-7-18-6-2-3-9-22(18)23)16-19-14-20(11-12-24(19)31-17)27-25(29)15-21-8-5-13-32-21/h2-3,5-6,8-9,11-14,17,23H,4,7,10,15-16H2,1H3,(H,27,29)/t17-,23+/m1/s1
InChIKeyJRHJROJJVRLOTO-HXOBKFHXSA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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
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
2,4-difluoro-N-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93120879
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
N-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 95240052
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
[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-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93124034
N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
CID 42804140

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1Oc2ccc(NC(=O)Cc3cccs3)cc2CN([C@H]2CCCc3ccccc32)C1=O.
What is the InChIKey of 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?
The InChIKey is JRHJROJJVRLOTO-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17-26(30)28(23-10-4-7-18-6-2-3-9-22(18)23)16-19-14-20(11-12-24(19)31-17)27-25(29)15-21-8-5-13-32-21/h2-3,5-6,8-9,11-14,17,23H,4,7,10,15-16H2,1H3,(H,27,29)/t17-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.57 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93120871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).