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

C24H30N2O3S — CID 45178849

IUPAC1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCOC(c1ccc2c(c1)CN(C(=O)CSc1ccncc1)CCO2)C1CCCCC1
InChIInChI=1S/C24H30N2O3S/c1-28-24(18-5-3-2-4-6-18)19-7-8-22-20(15-19)16-26(13-14-29-22)23(27)17-30-21-9-11-25-12-10-21/h7-12,15,18,24H,2-6,13-14,16-17H2,1H3
InChIKeyZUMBYWBIVOYWKE-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.86
Rot. Bonds6

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

1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 45178849) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID45178849
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCOC(c1ccc2c(c1)CN(C(=O)CSc1ccncc1)CCO2)C1CCCCC1
InChIInChI=1S/C24H30N2O3S/c1-28-24(18-5-3-2-4-6-18)19-7-8-22-20(15-19)16-26(13-14-29-22)23(27)17-30-21-9-11-25-12-10-21/h7-12,15,18,24H,2-6,13-14,16-17H2,1H3
InChIKeyZUMBYWBIVOYWKE-UHFFFAOYSA-N
XLogP4.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 45182681
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45221061
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
CID 45231545
[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-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
[7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(furan-3-yl)methanone
CID 56857579
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylsulfanylethanone
CID 42499140
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 90590131
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 56859309
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905

Frequently Asked Questions

What is the IUPAC name of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone (CID 45178849) is 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone is COC(c1ccc2c(c1)CN(C(=O)CSc1ccncc1)CCO2)C1CCCCC1.
What is the InChIKey of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is ZUMBYWBIVOYWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-28-24(18-5-3-2-4-6-18)19-7-8-22-20(15-19)16-26(13-14-29-22)23(27)17-30-21-9-11-25-12-10-21/h7-12,15,18,24H,2-6,13-14,16-17H2,1H3.
What are the key properties of 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone?
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 426.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 45178849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).