7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride

C23H29Cl2F2N3O2 — CID 172724889

IUPAC7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
SMILESCOc1cc2c(cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1)N(C(F)F)C(=O)CC2.Cl.Cl
InChIInChI=1S/C23H27F2N3O2.2ClH/c1-30-20-14-16-9-10-21(29)28(23(24)25)19(16)13-18(20)12-17-8-5-11-27(26)22(17)15-6-3-2-4-7-15;;/h2-4,6-7,13-14,17,22-23H,5,8-12,26H2,1H3;2*1H/t17-,22+;;/m0../s1
InChIKeyGZYUUQUCWLUEOR-HVDCVHHPSA-N
MW488.41 g/mol
LogP4.91
Rot. Bonds5

About 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride (PubChem CID 172724889) has the molecular formula C23H29Cl2F2N3O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride.

Molecular Properties

Compound Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
PubChem CID172724889
Molecular FormulaC23H29Cl2F2N3O2
Molecular Weight488.41 g/mol
Exact Mass487.16
IUPAC Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
SMILESCOc1cc2c(cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1)N(C(F)F)C(=O)CC2.Cl.Cl
InChIInChI=1S/C23H27F2N3O2.2ClH/c1-30-20-14-16-9-10-21(29)28(23(24)25)19(16)13-18(20)12-17-8-5-11-27(26)22(17)15-6-3-2-4-7-15;;/h2-4,6-7,13-14,17,22-23H,5,8-12,26H2,1H3;2*1H/t17-,22+;;/m0../s1
InChIKeyGZYUUQUCWLUEOR-HVDCVHHPSA-N
XLogP4.91
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 160723313
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
CID 172722423
(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
CID 70200187
3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
CID 150999414
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
(2R,3R)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)piperidin-1-amine
CID 174272241
6-methoxy-7-[(2S,3S)-1-(methylamino)-2-phenylpiperidin-3-yl]-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 154076750
2-phenyl-3-[[5-propyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 67848360
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586200
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586192
(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
CID 67585503

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride?
The IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride (CID 172724889) is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride.
What is the SMILES notation for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride?
The canonical SMILES for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride is COc1cc2c(cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1)N(C(F)F)C(=O)CC2.Cl.Cl.
What is the InChIKey of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride?
The InChIKey is GZYUUQUCWLUEOR-HVDCVHHPSA-N. The full InChI is InChI=1S/C23H27F2N3O2.2ClH/c1-30-20-14-16-9-10-21(29)28(23(24)25)19(16)13-18(20)12-17-8-5-11-27(26)22(17)15-6-3-2-4-7-15;;/h2-4,6-7,13-14,17,22-23H,5,8-12,26H2,1H3;2*1H/t17-,22+;;/m0../s1.
What are the key properties of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride?
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride has a molecular weight of 488.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride is sourced from PubChem (CID 172724889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).