[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone

C21H24F2N2O2 — CID 126444823

IUPAC[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone
SMILESNCCOc1ccc(F)cc1C(=O)N1CCCCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H24F2N2O2/c22-16-6-4-5-15(13-16)19-7-2-1-3-11-25(19)21(26)18-14-17(23)8-9-20(18)27-12-10-24/h4-6,8-9,13-14,19H,1-3,7,10-12,24H2/t19-/m0/s1
InChIKeyOBQRGOUUIGMHIT-IBGZPJMESA-N
MW374.43 g/mol
LogP4.06
Rot. Bonds5

About [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone

[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone (PubChem CID 126444823) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone
PubChem CID126444823
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone
SMILESNCCOc1ccc(F)cc1C(=O)N1CCCCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H24F2N2O2/c22-16-6-4-5-15(13-16)19-7-2-1-3-11-25(19)21(26)18-14-17(23)8-9-20(18)27-12-10-24/h4-6,8-9,13-14,19H,1-3,7,10-12,24H2/t19-/m0/s1
InChIKeyOBQRGOUUIGMHIT-IBGZPJMESA-N
XLogP4.06
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-aminopropoxy)-5-fluorophenyl]-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 126449120
[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 126423261
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 118767196
[2-(2-aminoethoxy)-5-fluorophenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 166174937
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
(2S)-1-[2-(3-aminopropoxy)-5-fluorobenzoyl]-N-methylpiperidine-2-carboxamide
CID 125163469
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 118785190
(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone
CID 154905887
6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 91791269

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone (CID 126444823) is [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone is NCCOc1ccc(F)cc1C(=O)N1CCCCC[C@H]1c1cccc(F)c1.
What is the InChIKey of [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is OBQRGOUUIGMHIT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24F2N2O2/c22-16-6-4-5-15(13-16)19-7-2-1-3-11-25(19)21(26)18-14-17(23)8-9-20(18)27-12-10-24/h4-6,8-9,13-14,19H,1-3,7,10-12,24H2/t19-/m0/s1.
What are the key properties of [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone?
[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 374.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 126444823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).