4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane

C17H24F2N2O — CID 164632844

IUPAC4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane
SMILESFc1ccc([C@@H]2CCCN2CCN2CCCOCC2)cc1F
InChIInChI=1S/C17H24F2N2O/c18-15-5-4-14(13-16(15)19)17-3-1-7-21(17)9-8-20-6-2-11-22-12-10-20/h4-5,13,17H,1-3,6-12H2/t17-/m0/s1
InChIKeyCUPNCXKWSUXKAO-KRWDZBQOSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds4

About 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane

4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane (PubChem CID 164632844) has the molecular formula C17H24F2N2O and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane
PubChem CID164632844
Molecular FormulaC17H24F2N2O
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane
SMILESFc1ccc([C@@H]2CCCN2CCN2CCCOCC2)cc1F
InChIInChI=1S/C17H24F2N2O/c18-15-5-4-14(13-16(15)19)17-3-1-7-21(17)9-8-20-6-2-11-22-12-10-20/h4-5,13,17H,1-3,6-12H2/t17-/m0/s1
InChIKeyCUPNCXKWSUXKAO-KRWDZBQOSA-N
XLogP2.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluorophenyl)-N,N-dimethyl-3-morpholin-4-ylpropan-1-amine
CID 54765508
3-[2-[4-[(2-Fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 53588729
N-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 56783533
N-[(2,6-difluorophenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 56783534
N-[(2,5-difluorophenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 72020859
N-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 72020861
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746844
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746958
4-[(3S)-1-benzylpyrrolidin-3-yl]morpholine
CID 59079684
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272
(3S*,4S*)-1-(2,4-difluorobenzyl)-4-(4-morpholinyl)-3-pyrrolidinol
CID 30728709
4-[1-(2,4-Difluorobenzyl)azetidin-3-yl]morpholine
CID 77080200

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane?
The IUPAC name of 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane (CID 164632844) is 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane is Fc1ccc([C@@H]2CCCN2CCN2CCCOCC2)cc1F.
What is the InChIKey of 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane?
The InChIKey is CUPNCXKWSUXKAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24F2N2O/c18-15-5-4-14(13-16(15)19)17-3-1-7-21(17)9-8-20-6-2-11-22-12-10-20/h4-5,13,17H,1-3,6-12H2/t17-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane?
4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane has a molecular weight of 310.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(3,4-difluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-oxazepane is sourced from PubChem (CID 164632844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).