(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C22H20ClFN2O2 — CID 154838598

IUPAC(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c2ncccc12)N1CCC(CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN2O2/c23-19-8-7-18(17-2-1-10-25-20(17)19)21(28)26-11-9-22(13-26,14-27)12-15-3-5-16(24)6-4-15/h1-8,10,27H,9,11-14H2
InChIKeyBNAGTKMHBGXXHG-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.09
Rot. Bonds4

About (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 154838598) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID154838598
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC Name(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c2ncccc12)N1CCC(CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN2O2/c23-19-8-7-18(17-2-1-10-25-20(17)19)21(28)26-11-9-22(13-26,14-27)12-15-3-5-16(24)6-4-15/h1-8,10,27H,9,11-14H2
InChIKeyBNAGTKMHBGXXHG-UHFFFAOYSA-N
XLogP4.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 42298650
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442
azetidin-1-yl-(5-chloroquinolin-8-yl)methanone
CID 166196760
4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 91084745
(3-ethyl-1-methylpyrazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 24816680
(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42465945
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118310148
2-cyclopropylsulfonyl-1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 139009652
2-[3-benzyl-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenyl)acetic acid
CID 155958514
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloroquinolin-8-yl)methanone
CID 120818978
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830

Frequently Asked Questions

What is the IUPAC name of (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 154838598) is (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c2ncccc12)N1CCC(CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BNAGTKMHBGXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c23-19-8-7-18(17-2-1-10-25-20(17)19)21(28)26-11-9-22(13-26,14-27)12-15-3-5-16(24)6-4-15/h1-8,10,27H,9,11-14H2.
What are the key properties of (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 398.87 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloroquinolin-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154838598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).