3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea

C22H20ClFN6O2 — CID 150309363

IUPAC3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea
SMILESC[C@@H](c1cn(Cc2ncn[nH]2)c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN6O2/c1-13(29(2)22(32)27-14-7-8-19(24)18(23)9-14)17-10-30(11-20-25-12-26-28-20)21(31)16-6-4-3-5-15(16)17/h3-10,12-13H,11H2,1-2H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
InChIKeyGLHBQQFFEWSVMY-ZDUSSCGKSA-N
MW454.89 g/mol
LogP4.19
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea (PubChem CID 150309363) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea
PubChem CID150309363
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea
SMILESC[C@@H](c1cn(Cc2ncn[nH]2)c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN6O2/c1-13(29(2)22(32)27-14-7-8-19(24)18(23)9-14)17-10-30(11-20-25-12-26-28-20)21(31)16-6-4-3-5-15(16)17/h3-10,12-13H,11H2,1-2H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
InChIKeyGLHBQQFFEWSVMY-ZDUSSCGKSA-N
XLogP4.19
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea 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 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea (CID 150309363) is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea is C[C@@H](c1cn(Cc2ncn[nH]2)c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea?
The InChIKey is GLHBQQFFEWSVMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-13(29(2)22(32)27-14-7-8-19(24)18(23)9-14)17-10-30(11-20-25-12-26-28-20)21(31)16-6-4-3-5-15(16)17/h3-10,12-13H,11H2,1-2H3,(H,27,32)(H,25,26,28)/t13-/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea has a molecular weight of 454.89 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1S)-1-[1-oxo-2-(1H-1,2,4-triazol-5-ylmethyl)isoquinolin-4-yl]ethyl]urea is sourced from PubChem (CID 150309363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).