N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide

C28H31FN2O2 — CID 123549551

IUPACN-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide
SMILESCC1=C(CC(=O)NCc2cccc(F)c2)C=CC(c2ccc(N3CCOCC3)cc2)=CCC1
InChIInChI=1S/C28H31FN2O2/c1-21-4-2-6-23(24-10-12-27(13-11-24)31-14-16-33-17-15-31)8-9-25(21)19-28(32)30-20-22-5-3-7-26(29)18-22/h3,5-13,18H,2,4,14-17,19-20H2,1H3,(H,30,32)
InChIKeySQAPYQYWBCELNF-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.42
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide

N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide (PubChem CID 123549551) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide
PubChem CID123549551
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide
SMILESCC1=C(CC(=O)NCc2cccc(F)c2)C=CC(c2ccc(N3CCOCC3)cc2)=CCC1
InChIInChI=1S/C28H31FN2O2/c1-21-4-2-6-23(24-10-12-27(13-11-24)31-14-16-33-17-15-31)8-9-25(21)19-28(32)30-20-22-5-3-7-26(29)18-22/h3,5-13,18H,2,4,14-17,19-20H2,1H3,(H,30,32)
InChIKeySQAPYQYWBCELNF-UHFFFAOYSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-fluoro-4-morpholin-4-ylphenyl)-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
CID 58450470
N-[(3-fluorophenyl)methyl]-2-[5-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]-2-pyridinyl]acetamide;sulfane
CID 162073419
N-[(3-fluorophenyl)methyl]-3-[5-(4-morpholin-4-ylphenyl)-2-pyridinyl]prop-1-en-2-amine
CID 155017064
methyl 2-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]-5-morpholin-4-ylbenzoate
CID 56523034
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983
2-(5-cyclohexa-1,5-dien-1-yl-2-pyridinyl)-N-[(3-fluorophenyl)methyl]acetamide;ethane;molecular hydrogen
CID 145496467
N-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-oxo-1H-pyridine-3-carboxamide
CID 67287131
2-[4-(2-fluoro-4-morpholin-4-yloxyphenyl)phenyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 59508388
2-[4-[2-fluoro-4-(3-morpholin-4-ylpropyl)phenyl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 143602139
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 7836603
3-(3-fluorophenyl)-1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)propan-1-one
CID 110634561
N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 67286889

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide (CID 123549551) is N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide is CC1=C(CC(=O)NCc2cccc(F)c2)C=CC(c2ccc(N3CCOCC3)cc2)=CCC1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide?
The InChIKey is SQAPYQYWBCELNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-21-4-2-6-23(24-10-12-27(13-11-24)31-14-16-33-17-15-31)8-9-25(21)19-28(32)30-20-22-5-3-7-26(29)18-22/h3,5-13,18H,2,4,14-17,19-20H2,1H3,(H,30,32).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide?
N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[2-methyl-6-(4-morpholin-4-ylphenyl)cycloocta-1,5,7-trien-1-yl]acetamide is sourced from PubChem (CID 123549551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).