[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

C25H32N2O4 — CID 26334650

IUPAC[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
SMILESCO[C@H](c1ccc2c(c1)CN(C(=O)c1noc3c1CCCC3)CCO2)C1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-29-24(17-7-3-2-4-8-17)18-11-12-21-19(15-18)16-27(13-14-30-21)25(28)23-20-9-5-6-10-22(20)31-26-23/h11-12,15,17,24H,2-10,13-14,16H2,1H3/t24-/m0/s1
InChIKeyBEUCUDJZKPXZLG-DEOSSOPVSA-N
MW424.54 g/mol
LogP4.86
Rot. Bonds4

About [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

[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 (PubChem CID 26334650) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID26334650
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[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
SMILESCO[C@H](c1ccc2c(c1)CN(C(=O)c1noc3c1CCCC3)CCO2)C1CCCCC1
InChIInChI=1S/C25H32N2O4/c1-29-24(17-7-3-2-4-8-17)18-11-12-21-19(15-18)16-27(13-14-30-21)25(28)23-20-9-5-6-10-22(20)31-26-23/h11-12,15,17,24H,2-10,13-14,16H2,1H3/t24-/m0/s1
InChIKeyBEUCUDJZKPXZLG-DEOSSOPVSA-N
XLogP4.86
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyridin-4-ylsulfanylethanone
CID 45178849
[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]-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
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 99876836
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
[(2S)-2-[(1S)-1,2-dihydroxyethyl]morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 167853903
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110147158

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[C@H](c1ccc2c(c1)CN(C(=O)c1noc3c1CCCC3)CCO2)C1CCCCC1.
What is the InChIKey of [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?
The InChIKey is BEUCUDJZKPXZLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-29-24(17-7-3-2-4-8-17)18-11-12-21-19(15-18)16-27(13-14-30-21)25(28)23-20-9-5-6-10-22(20)31-26-23/h11-12,15,17,24H,2-10,13-14,16H2,1H3/t24-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 424.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 26334650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).