5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one

C32H47FN2O4 — CID 42691726

IUPAC5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C32H47FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-32(37)35-19-14-18-34(20-21-35)24-29-23-30(36)31(26-38-29)39-25-27-15-13-16-28(33)22-27/h13,15-16,22-23,26H,2-12,14,17-21,24-25H2,1H3
InChIKeyAHHSQZGDZDMTAC-UHFFFAOYSA-N
MW542.74 g/mol
LogP7.09
Rot. Bonds17

About 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one

5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one (PubChem CID 42691726) has the molecular formula C32H47FN2O4 and a molecular weight of 542.74 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one
PubChem CID42691726
Molecular FormulaC32H47FN2O4
Molecular Weight542.74 g/mol
Exact Mass542.35
IUPAC Name5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one
SMILESCCCCCCCCCCCCCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1
InChIInChI=1S/C32H47FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-32(37)35-19-14-18-34(20-21-35)24-29-23-30(36)31(26-38-29)39-25-27-15-13-16-28(33)22-27/h13,15-16,22-23,26H,2-12,14,17-21,24-25H2,1H3
InChIKeyAHHSQZGDZDMTAC-UHFFFAOYSA-N
XLogP7.09
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-((4-fluorobenzyl)oxy)-2-(4-methylpiperidine-1-carbonyl)-4H-pyran-4-one
CID 42227168
2-(4-acetylpiperazine-1-carbonyl)-5-((4-fluorobenzyl)oxy)-4H-pyran-4-one
CID 42227276
Methyl 8-[4-({5-[(4-fluorophenyl)methoxy]-4-oxo-4H-pyran-2-YL}methyl)piperazin-1-YL]-8-oxooctanoate
CID 46083981
5-[(4-Fluorophenyl)methoxy]-2-{[4-(3-phenylpropanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083982
5-[(4-Fluorophenyl)methoxy]-2-{[4-(undec-10-enoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46083990
2-{[4-(2-Ethylbutanoyl)piperazin-1-YL]methyl}-5-[(4-fluorophenyl)methoxy]-4H-pyran-4-one
CID 46083992
5-[(4-Fluorophenyl)methoxy]-2-{[4-(2-phenylbutanoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46084003
2-[(4-Tetradecanoylpiperazin-1-YL)methyl]-5-{[4-(trifluoromethyl)phenyl]methoxy}-4H-pyran-4-one
CID 46103386
5-[(3-Fluorophenyl)methoxy]-2-{[4-(4-octylbenzoyl)piperazin-1-YL]methyl}-4H-pyran-4-one
CID 46103390
2-[[4-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 46103417
Methyl 5-[4-[[5-[(3-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-5-oxopentanoate
CID 46103421
5-[(3-Fluorobenzyl)oxy]-2-[(4-{[(2-isopropyl-5-methylcyclohexyl)oxy]acetyl}-1,4-diazepan-1-YL)methyl]-4H-pyran-4-one
CID 46103422

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one (CID 42691726) is 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one is CCCCCCCCCCCCCC(=O)N1CCCN(Cc2cc(=O)c(OCc3cccc(F)c3)co2)CC1.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one?
The InChIKey is AHHSQZGDZDMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN2O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-32(37)35-19-14-18-34(20-21-35)24-29-23-30(36)31(26-38-29)39-25-27-15-13-16-28(33)22-27/h13,15-16,22-23,26H,2-12,14,17-21,24-25H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one?
5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one has a molecular weight of 542.74 g/mol, XLogP of 7.09, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methoxy]-2-[(4-tetradecanoyl-1,4-diazepan-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 42691726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).