3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate

C25H30F2N2O4 — CID 50896865

IUPAC3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
SMILESO=C(OCCCN1CCCN(CCCOC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O4/c26-22-8-4-20(5-9-22)24(30)32-18-2-14-28-12-1-13-29(17-16-28)15-3-19-33-25(31)21-6-10-23(27)11-7-21/h4-11H,1-3,12-19H2
InChIKeyWMTBYCBWGMRRQA-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.77
Rot. Bonds10

About 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate

3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate (PubChem CID 50896865) has the molecular formula C25H30F2N2O4 and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
PubChem CID50896865
Molecular FormulaC25H30F2N2O4
Molecular Weight460.52 g/mol
Exact Mass460.22
IUPAC Name3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
SMILESO=C(OCCCN1CCCN(CCCOC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H30F2N2O4/c26-22-8-4-20(5-9-22)24(30)32-18-2-14-28-12-1-13-29(17-16-28)15-3-19-33-25(31)21-6-10-23(27)11-7-21/h4-11H,1-3,12-19H2
InChIKeyWMTBYCBWGMRRQA-UHFFFAOYSA-N
XLogP3.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate
CID 122174311
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 138385310
3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
CID 175704265
2-piperidin-1-ylethyl 4-bromobenzoate
CID 755742
4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
CID 110175078
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate?
The IUPAC name of 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate (CID 50896865) is 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate.
What is the SMILES notation for 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate?
The canonical SMILES for 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate is O=C(OCCCN1CCCN(CCCOC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate?
The InChIKey is WMTBYCBWGMRRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4/c26-22-8-4-20(5-9-22)24(30)32-18-2-14-28-12-1-13-29(17-16-28)15-3-19-33-25(31)21-6-10-23(27)11-7-21/h4-11H,1-3,12-19H2.
What are the key properties of 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate?
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate has a molecular weight of 460.52 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate is sourced from PubChem (CID 50896865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).