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

C23H22N2O3S — CID 93124034

IUPACN-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESC[C@H](c1ccccc1)N1Cc2cc(NC(=O)Cc3cccs3)ccc2OCC1=O
InChIInChI=1S/C23H22N2O3S/c1-16(17-6-3-2-4-7-17)25-14-18-12-19(9-10-21(18)28-15-23(25)27)24-22(26)13-20-8-5-11-29-20/h2-12,16H,13-15H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyDXFGNMZJPBQSEW-MRXNPFEDSA-N
MW406.51 g/mol
LogP4.41
Rot. Bonds5

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

N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (PubChem CID 93124034) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
PubChem CID93124034
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
SMILESC[C@H](c1ccccc1)N1Cc2cc(NC(=O)Cc3cccs3)ccc2OCC1=O
InChIInChI=1S/C23H22N2O3S/c1-16(17-6-3-2-4-7-17)25-14-18-12-19(9-10-21(18)28-15-23(25)27)24-22(26)13-20-8-5-11-29-20/h2-12,16H,13-15H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyDXFGNMZJPBQSEW-MRXNPFEDSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide (CID 93124034) is N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is C[C@H](c1ccccc1)N1Cc2cc(NC(=O)Cc3cccs3)ccc2OCC1=O.
What is the InChIKey of N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
The InChIKey is DXFGNMZJPBQSEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-16(17-6-3-2-4-7-17)25-14-18-12-19(9-10-21(18)28-15-23(25)27)24-22(26)13-20-8-5-11-29-20/h2-12,16H,13-15H2,1H3,(H,24,26)/t16-/m1/s1.
What are the key properties of N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide?
N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide has a molecular weight of 406.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 93124034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).