N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

C22H25FN2O4 — CID 93124254

IUPACN-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)COC)cc2CN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H25FN2O4/c1-3-19-22(27)25(11-10-15-4-6-17(23)7-5-15)13-16-12-18(8-9-20(16)29-19)24-21(26)14-28-2/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyICDKCKDIJZRIFU-IBGZPJMESA-N
MW400.45 g/mol
LogP3.15
Rot. Bonds7

About N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide

N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide (PubChem CID 93124254) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
PubChem CID93124254
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)COC)cc2CN(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H25FN2O4/c1-3-19-22(27)25(11-10-15-4-6-17(23)7-5-15)13-16-12-18(8-9-20(16)29-19)24-21(26)14-28-2/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyICDKCKDIJZRIFU-IBGZPJMESA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide (CID 93124254) is N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide is CC[C@@H]1Oc2ccc(NC(=O)COC)cc2CN(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
The InChIKey is ICDKCKDIJZRIFU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-3-19-22(27)25(11-10-15-4-6-17(23)7-5-15)13-16-12-18(8-9-20(16)29-19)24-21(26)14-28-2/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide?
N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide has a molecular weight of 400.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide is sourced from PubChem (CID 93124254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).