(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide

C21H26N2O3S — CID 26401267

IUPAC(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCC[C@@H]1CN(CCNC(=O)/C=C/c2cccs2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H26N2O3S/c1-3-17-15-23(14-16-13-18(25-2)6-8-20(16)26-17)11-10-22-21(24)9-7-19-5-4-12-27-19/h4-9,12-13,17H,3,10-11,14-15H2,1-2H3,(H,22,24)/b9-7+/t17-/m1/s1
InChIKeyOLENQRBTGPRNBM-UGAXZCSASA-N
MW386.52 g/mol
LogP3.56
Rot. Bonds7

About (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 26401267) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID26401267
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCC[C@@H]1CN(CCNC(=O)/C=C/c2cccs2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C21H26N2O3S/c1-3-17-15-23(14-16-13-18(25-2)6-8-20(16)26-17)11-10-22-21(24)9-7-19-5-4-12-27-19/h4-9,12-13,17H,3,10-11,14-15H2,1-2H3,(H,22,24)/b9-7+/t17-/m1/s1
InChIKeyOLENQRBTGPRNBM-UGAXZCSASA-N
XLogP3.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 45172409
3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
CID 45224053
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 42435350
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42358908
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 45166092
N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 126441982
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42539000
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide (CID 26401267) is (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide is CC[C@@H]1CN(CCNC(=O)/C=C/c2cccs2)Cc2cc(OC)ccc2O1.
What is the InChIKey of (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OLENQRBTGPRNBM-UGAXZCSASA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-17-15-23(14-16-13-18(25-2)6-8-20(16)26-17)11-10-22-21(24)9-7-19-5-4-12-27-19/h4-9,12-13,17H,3,10-11,14-15H2,1-2H3,(H,22,24)/b9-7+/t17-/m1/s1.
What are the key properties of (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 386.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 26401267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).