1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one

C20H30FN3O — CID 91785686

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
SMILESCC(CCC(=O)N1CCCN(c2ccc(F)cc2)CC1)N1CCCC1
InChIInChI=1S/C20H30FN3O/c1-17(22-11-2-3-12-22)5-10-20(25)24-14-4-13-23(15-16-24)19-8-6-18(21)7-9-19/h6-9,17H,2-5,10-16H2,1H3
InChIKeyZEZOPQVVOQQKMN-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one (PubChem CID 91785686) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
PubChem CID91785686
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
SMILESCC(CCC(=O)N1CCCN(c2ccc(F)cc2)CC1)N1CCCC1
InChIInChI=1S/C20H30FN3O/c1-17(22-11-2-3-12-22)5-10-20(25)24-14-4-13-23(15-16-24)19-8-6-18(21)7-9-19/h6-9,17H,2-5,10-16H2,1H3
InChIKeyZEZOPQVVOQQKMN-UHFFFAOYSA-N
XLogP3.13
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342628
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 86877940
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 87030249
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 70736702
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one (CID 91785686) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one is CC(CCC(=O)N1CCCN(c2ccc(F)cc2)CC1)N1CCCC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one?
The InChIKey is ZEZOPQVVOQQKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-17(22-11-2-3-12-22)5-10-20(25)24-14-4-13-23(15-16-24)19-8-6-18(21)7-9-19/h6-9,17H,2-5,10-16H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one has a molecular weight of 347.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 91785686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).