N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C25H31ClF2N4O2 — CID 123905586

IUPACN-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCc2cc(Cl)ccc2C1CNc1c(F)cccc1F)C(C)C
InChIInChI=1S/C25H31ClF2N4O2/c1-14(2)22(31-24(33)15(3)29-4)25(34)32-11-10-16-12-17(26)8-9-18(16)21(32)13-30-23-19(27)6-5-7-20(23)28/h5-9,12,14-15,21-22,29-30H,10-11,13H2,1-4H3,(H,31,33)
InChIKeyXQJUPOLAMNRFHV-UHFFFAOYSA-N
MW493.00 g/mol
LogP3.90
Rot. Bonds8

About N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 123905586) has the molecular formula C25H31ClF2N4O2 and a molecular weight of 493.00 g/mol. Its IUPAC name is N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID123905586
Molecular FormulaC25H31ClF2N4O2
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC NameN-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCc2cc(Cl)ccc2C1CNc1c(F)cccc1F)C(C)C
InChIInChI=1S/C25H31ClF2N4O2/c1-14(2)22(31-24(33)15(3)29-4)25(34)32-11-10-16-12-17(26)8-9-18(16)21(32)13-30-23-19(27)6-5-7-20(23)28/h5-9,12,14-15,21-22,29-30H,10-11,13H2,1-4H3,(H,31,33)
InChIKeyXQJUPOLAMNRFHV-UHFFFAOYSA-N
XLogP3.90
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 123905586) is N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCc2cc(Cl)ccc2C1CNc1c(F)cccc1F)C(C)C.
What is the InChIKey of N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is XQJUPOLAMNRFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N4O2/c1-14(2)22(31-24(33)15(3)29-4)25(34)32-11-10-16-12-17(26)8-9-18(16)21(32)13-30-23-19(27)6-5-7-20(23)28/h5-9,12,14-15,21-22,29-30H,10-11,13H2,1-4H3,(H,31,33).
What are the key properties of N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 493.00 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 123905586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).