[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone

C21H25NO4 — CID 56857579

IUPAC[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCOc2ccc(C(O)C3CCCCC3)cc2C1
InChIInChI=1S/C21H25NO4/c23-20(15-4-2-1-3-5-15)16-6-7-19-18(12-16)13-22(9-11-26-19)21(24)17-8-10-25-14-17/h6-8,10,12,14-15,20,23H,1-5,9,11,13H2
InChIKeyIFVXBUYMDMOYLN-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.93
Rot. Bonds3

About [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone

[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone (PubChem CID 56857579) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
PubChem CID56857579
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCOc2ccc(C(O)C3CCCCC3)cc2C1
InChIInChI=1S/C21H25NO4/c23-20(15-4-2-1-3-5-15)16-6-7-19-18(12-16)13-22(9-11-26-19)21(24)17-8-10-25-14-17/h6-8,10,12,14-15,20,23H,1-5,9,11,13H2
InChIKeyIFVXBUYMDMOYLN-UHFFFAOYSA-N
XLogP3.93
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
CID 45231545
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45221061
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
[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
furan-3-yl-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42347021
furan-3-yl-[7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42340226
2-cyclohexyl-1-(furan-3-yl)-2-hydroxyethanone
CID 103457678
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 45182681
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55542508

Frequently Asked Questions

What is the IUPAC name of [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone?
The IUPAC name of [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone (CID 56857579) is [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone?
The canonical SMILES for [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCOc2ccc(C(O)C3CCCCC3)cc2C1.
What is the InChIKey of [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone?
The InChIKey is IFVXBUYMDMOYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-20(15-4-2-1-3-5-15)16-6-7-19-18(12-16)13-22(9-11-26-19)21(24)17-8-10-25-14-17/h6-8,10,12,14-15,20,23H,1-5,9,11,13H2.
What are the key properties of [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone?
[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone has a molecular weight of 355.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 56857579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).