3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one

C21H23NO2 — CID 175007178

IUPAC3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one
SMILESCC(CC(=O)c1ccccc1)N1CCOC(c2ccc3c(c2)C3)C1
InChIInChI=1S/C21H23NO2/c1-15(11-20(23)16-5-3-2-4-6-16)22-9-10-24-21(14-22)18-8-7-17-12-19(17)13-18/h2-8,13,15,21H,9-12,14H2,1H3
InChIKeyQWHFMGJWNCPAQI-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.63
Rot. Bonds5

About 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one

3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one (PubChem CID 175007178) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one
PubChem CID175007178
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one
SMILESCC(CC(=O)c1ccccc1)N1CCOC(c2ccc3c(c2)C3)C1
InChIInChI=1S/C21H23NO2/c1-15(11-20(23)16-5-3-2-4-6-16)22-9-10-24-21(14-22)18-8-7-17-12-19(17)13-18/h2-8,13,15,21H,9-12,14H2,1H3
InChIKeyQWHFMGJWNCPAQI-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-oxo-4-phenylbutan-2-yl)piperidine-4-carboxylic acid
CID 82065309
4-[2-(2-phenylmorpholin-4-yl)propyl]phenol
CID 44589190
(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]propanoic acid
CID 125130202
morpholin-4-yl-[4-[(2S)-4-[(1R)-1-phenylethyl]morpholin-2-yl]phenyl]methanone
CID 66594396
(2S)-2-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124692216
2-[4-[(2S)-4-[(1R)-1-phenylethyl]morpholin-2-yl]anilino]acetamide
CID 66703979
[2-[1-[2-[2-(4-methylsulfanylphenyl)morpholin-4-yl]propylamino]prop-2-enyl]phenyl]-phenylmethanone
CID 174534482
2-[2-(3-bromophenyl)morpholin-4-yl]propanamide
CID 51102088
(2S)-2-[(2R)-2-(2-bromophenyl)morpholin-4-yl]butanoic acid
CID 99833548
(2S)-2-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]propanoic acid
CID 125152344
(2S)-2-[(2S)-2-(2-bromophenyl)morpholin-4-yl]propanoic acid
CID 124692219
(2S)-2-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine
CID 67352997

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one?
The IUPAC name of 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one (CID 175007178) is 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one?
The canonical SMILES for 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one is CC(CC(=O)c1ccccc1)N1CCOC(c2ccc3c(c2)C3)C1.
What is the InChIKey of 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one?
The InChIKey is QWHFMGJWNCPAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(11-20(23)16-5-3-2-4-6-16)22-9-10-24-21(14-22)18-8-7-17-12-19(17)13-18/h2-8,13,15,21H,9-12,14H2,1H3.
What are the key properties of 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one?
3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)morpholin-4-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 175007178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).