9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one

C16H21NO4 — CID 82250923

IUPAC9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCOc1cccc2c1OCCC(CN1CCOCC1)C2=O
InChIInChI=1S/C16H21NO4/c1-19-14-4-2-3-13-15(18)12(5-8-21-16(13)14)11-17-6-9-20-10-7-17/h2-4,12H,5-11H2,1H3
InChIKeyOSDNHOCCEYRQAV-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.61
Rot. Bonds3

About 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one

9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 82250923) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID82250923
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCOc1cccc2c1OCCC(CN1CCOCC1)C2=O
InChIInChI=1S/C16H21NO4/c1-19-14-4-2-3-13-15(18)12(5-8-21-16(13)14)11-17-6-9-20-10-7-17/h2-4,12H,5-11H2,1H3
InChIKeyOSDNHOCCEYRQAV-UHFFFAOYSA-N
XLogP1.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-methoxy-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 82461715
methyl 2-(8-methoxy-4-oxo-2,3-dihydrochromen-3-yl)acetate
CID 10922937
3,8-dimethoxy-2,3-dihydrochromen-4-one
CID 130039338
(3R)-3-hydroxy-8,16-dimethoxy-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-one
CID 134962846
7-methoxy-4-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 82248208
1-methyl-5-(morpholin-4-ylmethyl)-6,7-dihydro-5H-indazol-4-one
CID 86151351
(2E,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92857641
(2Z,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92530871
(2E)-2-[(2-methoxyphenyl)methylidene]-5-(2-morpholin-4-ylethyl)cyclopentan-1-one
CID 6914198
8-methoxy-1,3-benzodioxin-4-one
CID 141355094
3-[2-(4-chlorophenyl)-2-oxoethyl]-8-methoxy-2,3-dihydrochromen-4-one
CID 46218586
7-(morpholin-4-ylmethyl)-3,7,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-6-one chloride
CID 21228801

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one (CID 82250923) is 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one is COc1cccc2c1OCCC(CN1CCOCC1)C2=O.
What is the InChIKey of 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is OSDNHOCCEYRQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-14-4-2-3-13-15(18)12(5-8-21-16(13)14)11-17-6-9-20-10-7-17/h2-4,12H,5-11H2,1H3.
What are the key properties of 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one?
9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 291.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 82250923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).