3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C19H25FN2O3 — CID 110797568

IUPAC3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H25FN2O3/c20-16-5-1-4-15(14-16)7-8-18(23)21-9-3-10-22(12-11-21)19(24)17-6-2-13-25-17/h1,4-5,14,17H,2-3,6-13H2
InChIKeyRHUNOCOYBBDLJQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.00
Rot. Bonds4

About 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110797568) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110797568
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C19H25FN2O3/c20-16-5-1-4-15(14-16)7-8-18(23)21-9-3-10-22(12-11-21)19(24)17-6-2-13-25-17/h1,4-5,14,17H,2-3,6-13H2
InChIKeyRHUNOCOYBBDLJQ-UHFFFAOYSA-N
XLogP2.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
[4-[3-(3-fluorophenyl)propyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110602338
3-(2-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797569
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
N-cyclopentyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811802
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
1-[4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797745

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110797568) is 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1cccc(F)c1)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RHUNOCOYBBDLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c20-16-5-1-4-15(14-16)7-8-18(23)21-9-3-10-22(12-11-21)19(24)17-6-2-13-25-17/h1,4-5,14,17H,2-3,6-13H2.
What are the key properties of 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 348.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110797568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).