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

C22H31NO4 — CID 45221061

IUPAC[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
SMILESCOC(c1ccc2c(c1)CN(C(=O)C1CCCO1)CCO2)C1CCCCC1
InChIInChI=1S/C22H31NO4/c1-25-21(16-6-3-2-4-7-16)17-9-10-19-18(14-17)15-23(11-13-27-19)22(24)20-8-5-12-26-20/h9-10,14,16,20-21H,2-8,11-13,15H2,1H3
InChIKeyASRWFSDUJQGYKZ-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.85
Rot. Bonds4

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

[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone (PubChem CID 45221061) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
PubChem CID45221061
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
SMILESCOC(c1ccc2c(c1)CN(C(=O)C1CCCO1)CCO2)C1CCCCC1
InChIInChI=1S/C22H31NO4/c1-25-21(16-6-3-2-4-7-16)17-9-10-19-18(14-17)15-23(11-13-27-19)22(24)20-8-5-12-26-20/h9-10,14,16,20-21H,2-8,11-13,15H2,1H3
InChIKeyASRWFSDUJQGYKZ-UHFFFAOYSA-N
XLogP3.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.85
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]-thiophen-3-ylmethanone
CID 45231545
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]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 26334650
1-[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 45182681
[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
[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
(1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-[(2S)-oxolan-2-yl]methanone
CID 124810653
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45215357
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 56859309

Frequently Asked Questions

What is the IUPAC name of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone (CID 45221061) is [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone is COC(c1ccc2c(c1)CN(C(=O)C1CCCO1)CCO2)C1CCCCC1.
What is the InChIKey of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
The InChIKey is ASRWFSDUJQGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-25-21(16-6-3-2-4-7-16)17-9-10-19-18(14-17)15-23(11-13-27-19)22(24)20-8-5-12-26-20/h9-10,14,16,20-21H,2-8,11-13,15H2,1H3.
What are the key properties of [7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone?
[7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone has a molecular weight of 373.49 g/mol, XLogP of 3.85, 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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 45221061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).