N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide

C19H26FN3O4 — CID 163072842

IUPACN-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
SMILESCC(=O)N1CCCN(CC2OCC(NC(=O)c3cccc(F)c3)C2O)CC1
InChIInChI=1S/C19H26FN3O4/c1-13(24)23-7-3-6-22(8-9-23)11-17-18(25)16(12-27-17)21-19(26)14-4-2-5-15(20)10-14/h2,4-5,10,16-18,25H,3,6-9,11-12H2,1H3,(H,21,26)
InChIKeyBIAUJNOWVGTVNC-UHFFFAOYSA-N
MW379.43 g/mol
LogP0.24
Rot. Bonds4

About N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide

N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide (PubChem CID 163072842) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
PubChem CID163072842
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC NameN-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
SMILESCC(=O)N1CCCN(CC2OCC(NC(=O)c3cccc(F)c3)C2O)CC1
InChIInChI=1S/C19H26FN3O4/c1-13(24)23-7-3-6-22(8-9-23)11-17-18(25)16(12-27-17)21-19(26)14-4-2-5-15(20)10-14/h2,4-5,10,16-18,25H,3,6-9,11-12H2,1H3,(H,21,26)
InChIKeyBIAUJNOWVGTVNC-UHFFFAOYSA-N
XLogP0.24
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzamide
CID 163076976
N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide
CID 125416986
N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
CID 125417921
N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
CID 125416906
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]-4-methoxybenzamide
CID 125417422
N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-methoxyacetamide
CID 125417765
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide
CID 125417244
N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide
CID 162799473
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]oxolan-3-yl]-4-methoxybenzamide
CID 125416740
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643587
3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643591
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide (CID 163072842) is N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide is CC(=O)N1CCCN(CC2OCC(NC(=O)c3cccc(F)c3)C2O)CC1.
What is the InChIKey of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
The InChIKey is BIAUJNOWVGTVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-13(24)23-7-3-6-22(8-9-23)11-17-18(25)16(12-27-17)21-19(26)14-4-2-5-15(20)10-14/h2,4-5,10,16-18,25H,3,6-9,11-12H2,1H3,(H,21,26).
What are the key properties of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide?
N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide has a molecular weight of 379.43 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 163072842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).