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

C17H18ClN3O2 — CID 68784153

IUPAC(3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
SMILESCN(Cc1ccc2c(c1)C[C@H](N)C(=O)N2O)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-20(16-5-3-2-4-13(16)18)10-11-6-7-15-12(8-11)9-14(19)17(22)21(15)23/h2-8,14,23H,9-10,19H2,1H3/t14-/m0/s1
InChIKeyZBTNLXCBMBISKM-AWEZNQCLSA-N
MW331.80 g/mol
LogP2.58
Rot. Bonds3

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

(3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one (PubChem CID 68784153) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
PubChem CID68784153
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one
SMILESCN(Cc1ccc2c(c1)C[C@H](N)C(=O)N2O)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O2/c1-20(16-5-3-2-4-13(16)18)10-11-6-7-15-12(8-11)9-14(19)17(22)21(15)23/h2-8,14,23H,9-10,19H2,1H3/t14-/m0/s1
InChIKeyZBTNLXCBMBISKM-AWEZNQCLSA-N
XLogP2.58
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.58
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-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one (CID 68784153) is (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one is CN(Cc1ccc2c(c1)C[C@H](N)C(=O)N2O)c1ccccc1Cl.
What is the InChIKey of (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
The InChIKey is ZBTNLXCBMBISKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-20(16-5-3-2-4-13(16)18)10-11-6-7-15-12(8-11)9-14(19)17(22)21(15)23/h2-8,14,23H,9-10,19H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one?
(3S)-3-amino-6-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one has a molecular weight of 331.80 g/mol, XLogP of 2.58, 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-[(2-chloro-N-methylanilino)methyl]-1-hydroxy-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 68784153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).