7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

C100H92Cl4F3N13O7 — CID 163443885

IUPAC7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)cc(OC)cc3Cl)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(N)cccc3F)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)cc2n(-c2ccccc2C(C)C)c1=O
InChIInChI=1S/C34H31Cl2FN4O3.C33H31ClFN5O2.C33H30ClFN4O2/c1-7-30(42)39-12-13-40(20(4)18-39)33-24-16-25(35)23(31-26(36)14-21(44-6)15-27(31)37)17-29(24)41(34(43)32(33)38-5)28-11-9-8-10-22(28)19(2)3;1-6-29(41)38-14-15-39(20(4)18-38)32-23-16-24(34)22(30-25(35)11-9-12-26(30)36)17-28(23)40(33(42)31(32)37-5)27-13-8-7-10-21(27)19(2)3;1-6-30(40)37-15-16-38(21(4)19-37)32-25-17-26(34)24(23-12-7-9-13-27(23)35)18-29(25)39(33(41)31(32)36-5)28-14-10-8-11-22(28)20(2)3/h7-11,14-17,19-20H,1,12-13,18H2,2-4,6H3;6-13,16-17,19-20H,1,14-15,18,36H2,2-4H3;6-14,17-18,20-21H,1,15-16,19H2,2-4H3/t2*20-;21-/m000/s1
InChIKeyBAVWIIGCYWUDRC-KSRWASAKSA-N
MW1786.73 g/mol
LogP22.29
Rot. Bonds16

About 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (PubChem CID 163443885) has the molecular formula C100H92Cl4F3N13O7 and a molecular weight of 1786.73 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one.

Molecular Properties

Compound Name7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
PubChem CID163443885
Molecular FormulaC100H92Cl4F3N13O7
Molecular Weight1786.73 g/mol
Exact Mass1783.59
IUPAC Name7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)cc(OC)cc3Cl)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(N)cccc3F)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)cc2n(-c2ccccc2C(C)C)c1=O
InChIInChI=1S/C34H31Cl2FN4O3.C33H31ClFN5O2.C33H30ClFN4O2/c1-7-30(42)39-12-13-40(20(4)18-39)33-24-16-25(35)23(31-26(36)14-21(44-6)15-27(31)37)17-29(24)41(34(43)32(33)38-5)28-11-9-8-10-22(28)19(2)3;1-6-29(41)38-14-15-39(20(4)18-38)32-23-16-24(34)22(30-25(35)11-9-12-26(30)36)17-28(23)40(33(42)31(32)37-5)27-13-8-7-10-21(27)19(2)3;1-6-30(40)37-15-16-38(21(4)19-37)32-25-17-26(34)24(23-12-7-9-13-27(23)35)18-29(25)39(33(41)31(32)36-5)28-14-10-8-11-22(28)20(2)3/h7-11,14-17,19-20H,1,12-13,18H2,2-4,6H3;6-13,16-17,19-20H,1,14-15,18,36H2,2-4H3;6-14,17-18,20-21H,1,15-16,19H2,2-4H3/t2*20-;21-/m000/s1
InChIKeyBAVWIIGCYWUDRC-KSRWASAKSA-N
XLogP22.29
TPSA184.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.73
LogP ≤ 522.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-(3-amino-2-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163491193
7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163547412
6-chloro-7-(2-cyclopropylphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163507758
6-chloro-7-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(3-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(4-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163793785
7-bromo-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163470759
7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016954
6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 155040415
7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;7-(5-amino-3-pyridinyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163547411
6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile
CID 167016505
6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016393
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-3-isocyano-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinolin-2-one
CID 163729988
7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016375

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?
The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (CID 163443885) is 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one.
What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?
The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one is [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)cc(OC)cc3Cl)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(N)cccc3F)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)cc2n(-c2ccccc2C(C)C)c1=O.
What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?
The InChIKey is BAVWIIGCYWUDRC-KSRWASAKSA-N. The full InChI is InChI=1S/C34H31Cl2FN4O3.C33H31ClFN5O2.C33H30ClFN4O2/c1-7-30(42)39-12-13-40(20(4)18-39)33-24-16-25(35)23(31-26(36)14-21(44-6)15-27(31)37)17-29(24)41(34(43)32(33)38-5)28-11-9-8-10-22(28)19(2)3;1-6-29(41)38-14-15-39(20(4)18-38)32-23-16-24(34)22(30-25(35)11-9-12-26(30)36)17-28(23)40(33(42)31(32)37-5)27-13-8-7-10-21(27)19(2)3;1-6-30(40)37-15-16-38(21(4)19-37)32-25-17-26(34)24(23-12-7-9-13-27(23)35)18-29(25)39(33(41)31(32)36-5)28-14-10-8-11-22(28)20(2)3/h7-11,14-17,19-20H,1,12-13,18H2,2-4,6H3;6-13,16-17,19-20H,1,14-15,18,36H2,2-4H3;6-14,17-18,20-21H,1,15-16,19H2,2-4H3/t2*20-;21-/m000/s1.
What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?
7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one has a molecular weight of 1786.73 g/mol, XLogP of 22.29, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-6-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-chloro-6-fluoro-4-methoxyphenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one;6-chloro-7-(2-fluorophenyl)-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one is sourced from PubChem (CID 163443885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).