N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide

C17H22FN3O2 — CID 18564413

IUPACN-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1
InChIInChI=1S/C17H22FN3O2/c18-13-5-7-15(8-6-13)21-12-14(11-16(21)22)19-17(23)20-9-3-1-2-4-10-20/h5-8,14H,1-4,9-12H2,(H,19,23)
InChIKeyCEFNFTNERAHBKW-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.52
Rot. Bonds2

About N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide

N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide (PubChem CID 18564413) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
PubChem CID18564413
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC NameN-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1
InChIInChI=1S/C17H22FN3O2/c18-13-5-7-15(8-6-13)21-12-14(11-16(21)22)19-17(23)20-9-3-1-2-4-10-20/h5-8,14H,1-4,9-12H2,(H,19,23)
InChIKeyCEFNFTNERAHBKW-UHFFFAOYSA-N
XLogP2.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 7215665
N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 7546804
ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7547862
4-benzyl-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7547868
[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548387
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7552386
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 16812474
1-cyclopentyl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970310
1-cyclopentyl-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548063
1-cyclopentyl-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548061
(2R)-2-ethyl-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7547783
4-fluoro-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822276

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide (CID 18564413) is N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide is O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)N1CCCCCC1.
What is the InChIKey of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide?
The InChIKey is CEFNFTNERAHBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-13-5-7-15(8-6-13)21-12-14(11-16(21)22)19-17(23)20-9-3-1-2-4-10-20/h5-8,14H,1-4,9-12H2,(H,19,23).
What are the key properties of N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide?
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide is sourced from PubChem (CID 18564413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).