1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane

C15H22FN3 — CID 125041821

IUPAC1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane
SMILESFc1ccc(N2CC[C@H](N3CCCNCC3)C2)cc1
InChIInChI=1S/C15H22FN3/c16-13-2-4-14(5-3-13)19-10-6-15(12-19)18-9-1-7-17-8-11-18/h2-5,15,17H,1,6-12H2/t15-/m0/s1
InChIKeyWIRDEYVOVZBSMA-HNNXBMFYSA-N
MW263.36 g/mol
LogP1.70
Rot. Bonds2

About 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane

1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane (PubChem CID 125041821) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane
PubChem CID125041821
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane
SMILESFc1ccc(N2CC[C@H](N3CCCNCC3)C2)cc1
InChIInChI=1S/C15H22FN3/c16-13-2-4-14(5-3-13)19-10-6-15(12-19)18-9-1-7-17-8-11-18/h2-5,15,17H,1,6-12H2/t15-/m0/s1
InChIKeyWIRDEYVOVZBSMA-HNNXBMFYSA-N
XLogP1.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine
CID 126449938
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154904520
1-(1-cyclobutylpiperidin-3-yl)-4-(4-fluorophenyl)piperazine
CID 45211866
1-(1-phenylpiperidin-4-yl)piperazine
CID 2737157
[(3S)-1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]piperidin-3-yl]-phenylmethanone
CID 98640972
1-[1-(4-fluorophenyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 131942648
2-[(3S)-1-phenylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecane
CID 126432847
(1R)-1-[4-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 78936816
1-piperidin-4-yl-1,4-diazepane
CID 53414008
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
3-cyclopropyl-1-(4-fluorophenyl)-1,4-diazepane
CID 64945264

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane?
The IUPAC name of 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane (CID 125041821) is 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane is Fc1ccc(N2CC[C@H](N3CCCNCC3)C2)cc1.
What is the InChIKey of 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane?
The InChIKey is WIRDEYVOVZBSMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22FN3/c16-13-2-4-14(5-3-13)19-10-6-15(12-19)18-9-1-7-17-8-11-18/h2-5,15,17H,1,6-12H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane?
1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane has a molecular weight of 263.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]-1,4-diazepane is sourced from PubChem (CID 125041821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).