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

C30H32N2O4 — CID 93120827

IUPACN-[(2S)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-(3-methoxyphenyl)acetamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)Cc3cccc(OC)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C30H32N2O4/c1-3-27-30(34)32(26-13-7-10-21-9-4-5-12-25(21)26)19-22-18-23(14-15-28(22)36-27)31-29(33)17-20-8-6-11-24(16-20)35-2/h4-6,8-9,11-12,14-16,18,26-27H,3,7,10,13,17,19H2,1-2H3,(H,31,33)/t26-,27-/m0/s1
InChIKeyXKMTYZSQGKHXEL-SVBPBHIXSA-N
MW484.60 g/mol
LogP5.45
Rot. Bonds6

About 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

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 (PubChem CID 93120827) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID93120827
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC NameN-[(2S)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-(3-methoxyphenyl)acetamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)Cc3cccc(OC)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O
InChIInChI=1S/C30H32N2O4/c1-3-27-30(34)32(26-13-7-10-21-9-4-5-12-25(21)26)19-22-18-23(14-15-28(22)36-27)31-29(33)17-20-8-6-11-24(16-20)35-2/h4-6,8-9,11-12,14-16,18,26-27H,3,7,10,13,17,19H2,1-2H3,(H,31,33)/t26-,27-/m0/s1
InChIKeyXKMTYZSQGKHXEL-SVBPBHIXSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
[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
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)-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-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121454
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
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
benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
CID 42801571
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
2-(3-methoxyphenyl)-N-[(2S)-4-(3-methoxypropyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1Oc2ccc(NC(=O)Cc3cccc(OC)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O.
What is the InChIKey of 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?
The InChIKey is XKMTYZSQGKHXEL-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-3-27-30(34)32(26-13-7-10-21-9-4-5-12-25(21)26)19-22-18-23(14-15-28(22)36-27)31-29(33)17-20-8-6-11-24(16-20)35-2/h4-6,8-9,11-12,14-16,18,26-27H,3,7,10,13,17,19H2,1-2H3,(H,31,33)/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93120827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).