(3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one

C17H17F2N3O2 — CID 68782888

IUPAC(3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
SMILESCN(Cc1ccc2c(c1)C[C@H](N)C(=O)N2O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2N3O2/c1-21(14-7-12(18)6-13(19)8-14)9-10-2-3-16-11(4-10)5-15(20)17(23)22(16)24/h2-4,6-8,15,24H,5,9,20H2,1H3/t15-/m0/s1
InChIKeyMLIGQFSLWMCWSM-HNNXBMFYSA-N
MW333.34 g/mol
LogP2.21
Rot. Bonds3

About (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one

(3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one (PubChem CID 68782888) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
PubChem CID68782888
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
SMILESCN(Cc1ccc2c(c1)C[C@H](N)C(=O)N2O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2N3O2/c1-21(14-7-12(18)6-13(19)8-14)9-10-2-3-16-11(4-10)5-15(20)17(23)22(16)24/h2-4,6-8,15,24H,5,9,20H2,1H3/t15-/m0/s1
InChIKeyMLIGQFSLWMCWSM-HNNXBMFYSA-N
XLogP2.21
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one (CID 68782888) is (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one is CN(Cc1ccc2c(c1)C[C@H](N)C(=O)N2O)c1cc(F)cc(F)c1.
What is the InChIKey of (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The InChIKey is MLIGQFSLWMCWSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-21(14-7-12(18)6-13(19)8-14)9-10-2-3-16-11(4-10)5-15(20)17(23)22(16)24/h2-4,6-8,15,24H,5,9,20H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
(3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one has a molecular weight of 333.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-[(3,5-difluoro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 68782888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).