1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one

C19H26FN3O2 — CID 125144801

IUPAC1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESN[C@@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2/c20-15-7-5-14(6-8-15)16-9-11-23(12-17(16)21)19(25)13-22-10-3-1-2-4-18(22)24/h5-8,16-17H,1-4,9-13,21H2/t16-,17-/m1/s1
InChIKeyYFOPIROMUOBXIK-IAGOWNOFSA-N
MW347.43 g/mol
LogP1.87
Rot. Bonds3

About 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 125144801) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID125144801
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESN[C@@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2/c20-15-7-5-14(6-8-15)16-9-11-23(12-17(16)21)19(25)13-22-10-3-1-2-4-18(22)24/h5-8,16-17H,1-4,9-13,21H2/t16-,17-/m1/s1
InChIKeyYFOPIROMUOBXIK-IAGOWNOFSA-N
XLogP1.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one with MolForge

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Related Compounds

1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72866406
1-[3-amino-4-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 165441048
1-[2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]azepan-2-one
CID 72903568
4-fluoro-N-[[(3S)-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl]methyl]benzamide
CID 42210535
1-[2-(4-amino-3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 79868594
1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 97270431
1-[2-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 45215299
methyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733697
1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 166618545
N-[3-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 125144692
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
CID 45195638

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one (CID 125144801) is 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one is N[C@@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is YFOPIROMUOBXIK-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26FN3O2/c20-15-7-5-14(6-8-15)16-9-11-23(12-17(16)21)19(25)13-22-10-3-1-2-4-18(22)24/h5-8,16-17H,1-4,9-13,21H2/t16-,17-/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 347.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 125144801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).