1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one

C18H23ClN2O2 — CID 97270431

IUPAC1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CC[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C18H23ClN2O2/c19-16-6-4-5-14(11-16)15-8-10-21(12-15)18(23)13-20-9-3-1-2-7-17(20)22/h4-6,11,15H,1-3,7-10,12-13H2/t15-/m1/s1
InChIKeyDSDAYMNBKWXKHS-OAHLLOKOSA-N
MW334.85 g/mol
LogP3.06
Rot. Bonds3

About 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 97270431) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID97270431
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CC[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C18H23ClN2O2/c19-16-6-4-5-14(11-16)15-8-10-21(12-15)18(23)13-20-9-3-1-2-7-17(20)22/h4-6,11,15H,1-3,7-10,12-13H2/t15-/m1/s1
InChIKeyDSDAYMNBKWXKHS-OAHLLOKOSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 166618545
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110078576
1-[2-[(3S,4S)-4-(3-chlorophenoxy)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 110079268
1-[2-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124956032
1-[2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 56817626
1-[2-[(3S,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 125144801
5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 99978950
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
1-[2-(2-oxoazepan-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55408311
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393
methyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733697
1-[4-[3-(3-chlorophenyl)azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146150629

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one (CID 97270431) is 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one is O=C1CCCCCN1CC(=O)N1CC[C@@H](c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is DSDAYMNBKWXKHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-16-6-4-5-14(11-16)15-8-10-21(12-15)18(23)13-20-9-3-1-2-7-17(20)22/h4-6,11,15H,1-3,7-10,12-13H2/t15-/m1/s1.
What are the key properties of 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 334.85 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 97270431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).