[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone

C22H27NO3S — CID 45231545

IUPAC[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
SMILESCOC(c1ccc2c(c1)CN(C(=O)c1ccsc1)CCO2)C1CCCCC1
InChIInChI=1S/C22H27NO3S/c1-25-21(16-5-3-2-4-6-16)17-7-8-20-19(13-17)14-23(10-11-26-20)22(24)18-9-12-27-15-18/h7-9,12-13,15-16,21H,2-6,10-11,14H2,1H3
InChIKeyVYOHVAFHFRJYPC-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.05
Rot. Bonds4

About [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone

[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone (PubChem CID 45231545) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
PubChem CID45231545
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
SMILESCOC(c1ccc2c(c1)CN(C(=O)c1ccsc1)CCO2)C1CCCCC1
InChIInChI=1S/C22H27NO3S/c1-25-21(16-5-3-2-4-6-16)17-7-8-20-19(13-17)14-23(10-11-26-20)22(24)18-9-12-27-15-18/h7-9,12-13,15-16,21H,2-6,10-11,14H2,1H3
InChIKeyVYOHVAFHFRJYPC-UHFFFAOYSA-N
XLogP5.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45221061
[7-[(S)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 26334650
[7-[(S)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42454674
[7-[(R)-cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42454677
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
CID 45178849
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 45182681
[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
CID 56857579
propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451292
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 100718843
[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45200095
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone
CID 42510330
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530

Frequently Asked Questions

What is the IUPAC name of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone (CID 45231545) is [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone is COC(c1ccc2c(c1)CN(C(=O)c1ccsc1)CCO2)C1CCCCC1.
What is the InChIKey of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
The InChIKey is VYOHVAFHFRJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-25-21(16-5-3-2-4-6-16)17-7-8-20-19(13-17)14-23(10-11-26-20)22(24)18-9-12-27-15-18/h7-9,12-13,15-16,21H,2-6,10-11,14H2,1H3.
What are the key properties of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone?
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone has a molecular weight of 385.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 45231545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).