6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one

C101H93Cl6F2N17O8 — CID 163569727

IUPAC6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(OC)ccc(Cl)c3F)cc2n(-c2c(C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(OC)ccc(Cl)c3F)cc2n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C36H37ClN8O2.C34H32Cl2FN5O3.C31H24Cl3FN4O3/c1-9-29(46)43-12-13-44(22(7)17-43)34-24-14-26(37)23(30-21(6)10-11-27-25(30)16-41-42-27)15-28(24)45(36(47)33(34)38-8)35-31(19(2)3)39-18-40-32(35)20(4)5;1-8-27(43)40-13-14-41(20(5)17-40)33-22-15-24(36)21(28-26(45-7)10-9-23(35)29(28)37)16-25(22)42(34(44)31(33)38-6)32-19(4)11-12-39-30(32)18(2)3;1-5-26(40)37-12-13-38(17(2)16-37)30-19-14-22(34)18(27-25(42-4)11-10-21(33)28(27)35)15-24(19)39(31(41)29(30)36-3)23-9-7-6-8-20(23)32/h9-11,14-16,18-20,22H,1,12-13,17H2,2-7H3,(H,41,42);8-12,15-16,18,20H,1,13-14,17H2,2-5,7H3;5-11,14-15,17H,1,12-13,16H2,2,4H3/t22-;20-;17-/m000/s1
InChIKeyFYGLHFYYPPXURD-FXHLSTDISA-N
MW1923.68 g/mol
LogP22.56
Rot. Bonds17

About 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one

6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one (PubChem CID 163569727) has the molecular formula C101H93Cl6F2N17O8 and a molecular weight of 1923.68 g/mol. Its IUPAC name is 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one
PubChem CID163569727
Molecular FormulaC101H93Cl6F2N17O8
Molecular Weight1923.68 g/mol
Exact Mass1919.55
IUPAC Name6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(OC)ccc(Cl)c3F)cc2n(-c2c(C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(OC)ccc(Cl)c3F)cc2n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C36H37ClN8O2.C34H32Cl2FN5O3.C31H24Cl3FN4O3/c1-9-29(46)43-12-13-44(22(7)17-43)34-24-14-26(37)23(30-21(6)10-11-27-25(30)16-41-42-27)15-28(24)45(36(47)33(34)38-8)35-31(19(2)3)39-18-40-32(35)20(4)5;1-8-27(43)40-13-14-41(20(5)17-40)33-22-15-24(36)21(28-26(45-7)10-9-23(35)29(28)37)16-25(22)42(34(44)31(33)38-6)32-19(4)11-12-39-30(32)18(2)3;1-5-26(40)37-12-13-38(17(2)16-37)30-19-14-22(34)18(27-25(42-4)11-10-21(33)28(27)35)15-24(19)39(31(41)29(30)36-3)23-9-7-6-8-20(23)32/h9-11,14-16,18-20,22H,1,12-13,17H2,2-7H3,(H,41,42);8-12,15-16,18,20H,1,13-14,17H2,2-5,7H3;5-11,14-15,17H,1,12-13,16H2,2,4H3/t22-;20-;17-/m000/s1
InChIKeyFYGLHFYYPPXURD-FXHLSTDISA-N
XLogP22.56
TPSA235.54 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.68
LogP ≤ 522.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one?
The IUPAC name of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one (CID 163569727) is 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one?
The canonical SMILES for 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one is [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(OC)ccc(Cl)c3F)cc2n(-c2c(C)ccnc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(OC)ccc(Cl)c3F)cc2n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one?
The InChIKey is FYGLHFYYPPXURD-FXHLSTDISA-N. The full InChI is InChI=1S/C36H37ClN8O2.C34H32Cl2FN5O3.C31H24Cl3FN4O3/c1-9-29(46)43-12-13-44(22(7)17-43)34-24-14-26(37)23(30-21(6)10-11-27-25(30)16-41-42-27)15-28(24)45(36(47)33(34)38-8)35-31(19(2)3)39-18-40-32(35)20(4)5;1-8-27(43)40-13-14-41(20(5)17-40)33-22-15-24(36)21(28-26(45-7)10-9-23(35)29(28)37)16-25(22)42(34(44)31(33)38-6)32-19(4)11-12-39-30(32)18(2)3;1-5-26(40)37-12-13-38(17(2)16-37)30-19-14-22(34)18(27-25(42-4)11-10-21(33)28(27)35)15-24(19)39(31(41)29(30)36-3)23-9-7-6-8-20(23)32/h9-11,14-16,18-20,22H,1,12-13,17H2,2-7H3,(H,41,42);8-12,15-16,18,20H,1,13-14,17H2,2-5,7H3;5-11,14-15,17H,1,12-13,16H2,2,4H3/t22-;20-;17-/m000/s1.
What are the key properties of 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one?
6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one has a molecular weight of 1923.68 g/mol, XLogP of 22.56, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(2-chlorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 163569727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).