8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one

C117H91ClF2N20O5 — CID 159505809

IUPAC8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(Cl)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(F)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H25N5O2.C29H22ClN5O.2C29H22FN5O/c1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-14-24(16-21)37-4)28(22)30(36)35(27)23-12-6-5-7-13-23;2*1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-11-22(30)15-20)27(21)29(36)35(26)23-12-5-4-6-13-23;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-22(30)15-13-20)27(21)29(36)35(26)23-9-5-4-6-10-23/h5-19H,1-2,4H3,(H,32,33,34);3*4-18H,1-2H3,(H,32,33,34)/t19-;3*18-/m0000/s1
InChIKeyLZYWOJYNIFDEEG-FOHAOVAZSA-N
MW1930.60 g/mol
LogP26.86
Rot. Bonds21

About 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one

8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one (PubChem CID 159505809) has the molecular formula C117H91ClF2N20O5 and a molecular weight of 1930.60 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one
PubChem CID159505809
Molecular FormulaC117H91ClF2N20O5
Molecular Weight1930.60 g/mol
Exact Mass1928.71
IUPAC Name8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(Cl)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(F)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H25N5O2.C29H22ClN5O.2C29H22FN5O/c1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-14-24(16-21)37-4)28(22)30(36)35(27)23-12-6-5-7-13-23;2*1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-11-22(30)15-20)27(21)29(36)35(26)23-12-5-4-6-13-23;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-22(30)15-13-20)27(21)29(36)35(26)23-9-5-4-6-10-23/h5-19H,1-2,4H3,(H,32,33,34);3*4-18H,1-2H3,(H,32,33,34)/t19-;3*18-/m0000/s1
InChIKeyLZYWOJYNIFDEEG-FOHAOVAZSA-N
XLogP26.86
TPSA265.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.60
LogP ≤ 526.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one (CID 159505809) is 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(Cl)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(F)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(OC)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one?
The InChIKey is LZYWOJYNIFDEEG-FOHAOVAZSA-N. The full InChI is InChI=1S/C30H25N5O2.C29H22ClN5O.2C29H22FN5O/c1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-14-24(16-21)37-4)28(22)30(36)35(27)23-12-6-5-7-13-23;2*1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-10-8-14-24(20-9-7-11-22(30)15-20)27(21)29(36)35(26)23-12-5-4-6-13-23;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-22(30)15-13-20)27(21)29(36)35(26)23-9-5-4-6-10-23/h5-19H,1-2,4H3,(H,32,33,34);3*4-18H,1-2H3,(H,32,33,34)/t19-;3*18-/m0000/s1.
What are the key properties of 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one?
8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one has a molecular weight of 1930.60 g/mol, XLogP of 26.86, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(3-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(4-fluorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methoxyphenyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159505809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).