4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C21H23ClFN3O2 — CID 120745314

IUPAC4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2CC(=O)Nc3cc(F)ccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O2.ClH/c22-15-6-7-16-17(9-20(26)24-19(16)8-15)21(27)25-11-14(10-23)18(12-25)13-4-2-1-3-5-13;/h1-8,14,17-18H,9-12,23H2,(H,24,26);1H/t14-,17?,18+;/m1./s1
InChIKeyJNNNKUSSBPATFI-BINNUWLISA-N
MW403.89 g/mol
LogP2.87
Rot. Bonds3

About 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 120745314) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID120745314
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)C2CC(=O)Nc3cc(F)ccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22FN3O2.ClH/c22-15-6-7-16-17(9-20(26)24-19(16)8-15)21(27)25-11-14(10-23)18(12-25)13-4-2-1-3-5-13;/h1-8,14,17-18H,9-12,23H2,(H,24,26);1H/t14-,17?,18+;/m1./s1
InChIKeyJNNNKUSSBPATFI-BINNUWLISA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
N-(1-amino-2-methylpropan-2-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide;hydrochloride
CID 119522411
(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132896
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120742433
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone;hydrochloride
CID 120744823
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(2,6-difluorophenyl)cyclopropyl]methanone
CID 120741849
7-fluoro-4-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 111434115
7-fluoro-2-oxo-N-[(3-phenylcyclobutyl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 167920082
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanone;hydrochloride
CID 120741964
(4R)-4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-2-one;hydrochloride
CID 120745296

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 120745314) is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.NC[C@@H]1CN(C(=O)C2CC(=O)Nc3cc(F)ccc32)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is JNNNKUSSBPATFI-BINNUWLISA-N. The full InChI is InChI=1S/C21H22FN3O2.ClH/c22-15-6-7-16-17(9-20(26)24-19(16)8-15)21(27)25-11-14(10-23)18(12-25)13-4-2-1-3-5-13;/h1-8,14,17-18H,9-12,23H2,(H,24,26);1H/t14-,17?,18+;/m1./s1.
What are the key properties of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 403.89 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 120745314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).