8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one

C117H93ClFN21O6 — CID 157288161

IUPAC8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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(-c3ccc(OC)nc3)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(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H25N5O2.C29H22ClN5O.C29H22FN5O.C29H24N6O2/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;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;1-18(33-28-24(30-3)17-31-19(2)34-28)25-15-20-9-8-12-23(21-13-14-26(37-4)32-16-21)27(20)29(36)35(25)22-10-6-5-7-11-22/h5-19H,1-2,4H3,(H,32,33,34);2*4-18H,1-2H3,(H,32,33,34);5-18H,1-2,4H3,(H,31,33,34)/t19-;3*18-/m0000/s1
InChIKeyBAMGWABVWGXWOI-FOHAOVAZSA-N
MW1943.62 g/mol
LogP26.12
Rot. Bonds22

About 8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one

8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 157288161) has the molecular formula C117H93ClFN21O6 and a molecular weight of 1943.62 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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID157288161
Molecular FormulaC117H93ClFN21O6
Molecular Weight1943.62 g/mol
Exact Mass1941.73
IUPAC Name8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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(-c3ccc(OC)nc3)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(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H25N5O2.C29H22ClN5O.C29H22FN5O.C29H24N6O2/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;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;1-18(33-28-24(30-3)17-31-19(2)34-28)25-15-20-9-8-12-23(21-13-14-26(37-4)32-16-21)27(20)29(36)35(25)22-10-6-5-7-11-22/h5-19H,1-2,4H3,(H,32,33,34);2*4-18H,1-2H3,(H,32,33,34);5-18H,1-2,4H3,(H,31,33,34)/t19-;3*18-/m0000/s1
InChIKeyBAMGWABVWGXWOI-FOHAOVAZSA-N
XLogP26.12
TPSA288.03 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.62
LogP ≤ 526.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one (CID 157288161) is 8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-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(-c3ccc(OC)nc3)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(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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is BAMGWABVWGXWOI-FOHAOVAZSA-N. The full InChI is InChI=1S/C30H25N5O2.C29H22ClN5O.C29H22FN5O.C29H24N6O2/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;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;1-18(33-28-24(30-3)17-31-19(2)34-28)25-15-20-9-8-12-23(21-13-14-26(37-4)32-16-21)27(20)29(36)35(25)22-10-6-5-7-11-22/h5-19H,1-2,4H3,(H,32,33,34);2*4-18H,1-2H3,(H,32,33,34);5-18H,1-2,4H3,(H,31,33,34)/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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one?
8-(3-chlorophenyl)-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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 1943.62 g/mol, XLogP of 26.12, 22 rotatable bonds, 4 hydrogen bond donors, and 23 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-(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;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157288161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).