[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone

C20H17NO2S — CID 26282125

IUPAC[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1Cc2ccccc2O[C@H](c2ccccc2)C1
InChIInChI=1S/C20H17NO2S/c22-20(17-10-11-24-14-17)21-12-16-8-4-5-9-18(16)23-19(13-21)15-6-2-1-3-7-15/h1-11,14,19H,12-13H2/t19-/m0/s1
InChIKeyAXLRMSDEGHEJBL-IBGZPJMESA-N
MW335.43 g/mol
LogP4.52
Rot. Bonds2

About [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone

[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone (PubChem CID 26282125) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
PubChem CID26282125
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1Cc2ccccc2O[C@H](c2ccccc2)C1
InChIInChI=1S/C20H17NO2S/c22-20(17-10-11-24-14-17)21-12-16-8-4-5-9-18(16)23-19(13-21)15-6-2-1-3-7-15/h1-11,14,19H,12-13H2/t19-/m0/s1
InChIKeyAXLRMSDEGHEJBL-IBGZPJMESA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione
CID 45194517
5-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126465385
3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 45207640
spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl(thiophen-3-yl)methanone
CID 90565729
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 110108615
3-[3-oxo-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-4,5-dihydro-1H-pyridazin-6-one
CID 45194149
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 118756457
(2R)-4-(cyclopropylmethyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42423634
[5-[(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]furan-2-yl]methanol
CID 56853664
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone (CID 26282125) is [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1Cc2ccccc2O[C@H](c2ccccc2)C1.
What is the InChIKey of [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
The InChIKey is AXLRMSDEGHEJBL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17NO2S/c22-20(17-10-11-24-14-17)21-12-16-8-4-5-9-18(16)23-19(13-21)15-6-2-1-3-7-15/h1-11,14,19H,12-13H2/t19-/m0/s1.
What are the key properties of [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone has a molecular weight of 335.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 26282125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).