8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one

C21H22FN3O — CID 97156066

IUPAC8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CNC[C@@H]2CCN(c3ccccc3)C2)[nH]c2c(F)cccc12
InChIInChI=1S/C21H22FN3O/c22-19-8-4-7-18-20(26)11-16(24-21(18)19)13-23-12-15-9-10-25(14-15)17-5-2-1-3-6-17/h1-8,11,15,23H,9-10,12-14H2,(H,24,26)/t15-/m0/s1
InChIKeyZLYYFBNWTQNOQS-HNNXBMFYSA-N
MW351.43 g/mol
LogP3.28
Rot. Bonds5

About 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one

8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one (PubChem CID 97156066) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
PubChem CID97156066
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CNC[C@@H]2CCN(c3ccccc3)C2)[nH]c2c(F)cccc12
InChIInChI=1S/C21H22FN3O/c22-19-8-4-7-18-20(26)11-16(24-21(18)19)13-23-12-15-9-10-25(14-15)17-5-2-1-3-6-17/h1-8,11,15,23H,9-10,12-14H2,(H,24,26)/t15-/m0/s1
InChIKeyZLYYFBNWTQNOQS-HNNXBMFYSA-N
XLogP3.28
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one with MolForge

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Related Compounds

N-(1H-indol-4-ylmethyl)-1-(1-phenylpyrrolidin-3-yl)methanamine
CID 119110013
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344
6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
CID 97190797
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
2-[[1-(2-ethyl-1,2,4-triazol-3-yl)ethylamino]methyl]-8-fluoro-1H-quinolin-4-one
CID 72930117
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
CID 122030579
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 94382188
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-1H-indole-3-carboxamide
CID 167801766
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94172004
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one (CID 97156066) is 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one is O=c1cc(CNC[C@@H]2CCN(c3ccccc3)C2)[nH]c2c(F)cccc12.
What is the InChIKey of 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
The InChIKey is ZLYYFBNWTQNOQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-19-8-4-7-18-20(26)11-16(24-21(18)19)13-23-12-15-9-10-25(14-15)17-5-2-1-3-6-17/h1-8,11,15,23H,9-10,12-14H2,(H,24,26)/t15-/m0/s1.
What are the key properties of 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one?
8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one has a molecular weight of 351.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[[(3S)-1-phenylpyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 97156066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).