N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide

C18H23ClFN3O2S — CID 169186504

IUPACN-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1c(F)cc(N2C[C@H](N(C)S(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClFN3O2S/c1-10(2)18-12-6-17(19)21-8-13(12)15(7-14(18)20)23-9-16(11(23)3)22(4)26(5,24)25/h6-8,10-11,16H,9H2,1-5H3/t11-,16+/m1/s1
InChIKeyVPLPSSKKPIDTDZ-BZNIZROVSA-N
MW399.92 g/mol
LogP3.62
Rot. Bonds4

About N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide

N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 169186504) has the molecular formula C18H23ClFN3O2S and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide
PubChem CID169186504
Molecular FormulaC18H23ClFN3O2S
Molecular Weight399.92 g/mol
Exact Mass399.12
IUPAC NameN-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide
SMILESCC(C)c1c(F)cc(N2C[C@H](N(C)S(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C18H23ClFN3O2S/c1-10(2)18-12-6-17(19)21-8-13(12)15(7-14(18)20)23-9-16(11(23)3)22(4)26(5,24)25/h6-8,10-11,16H,9H2,1-5H3/t11-,16+/m1/s1
InChIKeyVPLPSSKKPIDTDZ-BZNIZROVSA-N
XLogP3.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide (CID 169186504) is N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide is CC(C)c1c(F)cc(N2C[C@H](N(C)S(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12.
What is the InChIKey of N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is VPLPSSKKPIDTDZ-BZNIZROVSA-N. The full InChI is InChI=1S/C18H23ClFN3O2S/c1-10(2)18-12-6-17(19)21-8-13(12)15(7-14(18)20)23-9-16(11(23)3)22(4)26(5,24)25/h6-8,10-11,16H,9H2,1-5H3/t11-,16+/m1/s1.
What are the key properties of N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide?
N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 399.92 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169186504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).