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

C21H18ClFN6O2 — CID 150578609

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESC[C@@H](c1c[nH]c(=O)c2ccccc12)N(Cc1ncn[nH]1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN6O2/c1-12(16-9-24-20(30)15-5-3-2-4-14(15)16)29(10-19-25-11-26-28-19)21(31)27-13-6-7-18(23)17(22)8-13/h2-9,11-12H,10H2,1H3,(H,24,30)(H,27,31)(H,25,26,28)/t12-/m0/s1
InChIKeyINIUOVVMFVGRFT-LBPRGKRZSA-N
MW440.87 g/mol
LogP4.23
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 150578609) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID150578609
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESC[C@@H](c1c[nH]c(=O)c2ccccc12)N(Cc1ncn[nH]1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN6O2/c1-12(16-9-24-20(30)15-5-3-2-4-14(15)16)29(10-19-25-11-26-28-19)21(31)27-13-6-7-18(23)17(22)8-13/h2-9,11-12H,10H2,1H3,(H,24,30)(H,27,31)(H,25,26,28)/t12-/m0/s1
InChIKeyINIUOVVMFVGRFT-LBPRGKRZSA-N
XLogP4.23
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 150578609) is 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea is C[C@@H](c1c[nH]c(=O)c2ccccc12)N(Cc1ncn[nH]1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is INIUOVVMFVGRFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-12(16-9-24-20(30)15-5-3-2-4-14(15)16)29(10-19-25-11-26-28-19)21(31)27-13-6-7-18(23)17(22)8-13/h2-9,11-12H,10H2,1H3,(H,24,30)(H,27,31)(H,25,26,28)/t12-/m0/s1.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 440.87 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 150578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).