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

C100H94Cl3F2N13O7 — CID 163793785

IUPAC6-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
SMILES[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cc(C)c(=O)n(C)c3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccc(F)cc3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cccc(F)c3)cc2n(-c2ccccc2C(C)C)c1=O
InChIInChI=1S/C34H34ClN5O3.2C33H30ClFN4O2/c1-8-30(41)38-13-14-39(22(5)18-38)32-26-16-27(35)25(23-15-21(4)33(42)37(7)19-23)17-29(26)40(34(43)31(32)36-6)28-12-10-9-11-24(28)20(2)3;1-6-30(40)37-14-15-38(21(4)19-37)32-26-17-27(34)25(22-10-9-11-23(35)16-22)18-29(26)39(33(41)31(32)36-5)28-13-8-7-12-24(28)20(2)3;1-6-30(40)37-15-16-38(21(4)19-37)32-26-17-27(34)25(22-11-13-23(35)14-12-22)18-29(26)39(33(41)31(32)36-5)28-10-8-7-9-24(28)20(2)3/h8-12,15-17,19-20,22H,1,13-14,18H2,2-5,7H3;6-13,16-18,20-21H,1,14-15,19H2,2-4H3;6-14,17-18,20-21H,1,15-16,19H2,2-4H3/t22-;2*21-/m000/s1
InChIKeyMZANWCNIWUGJMO-VOTKLQLZSA-N
MW1734.29 g/mol
LogP20.91
Rot. Bonds15

About 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

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 (PubChem CID 163793785) has the molecular formula C100H94Cl3F2N13O7 and a molecular weight of 1734.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID163793785
Molecular FormulaC100H94Cl3F2N13O7
Molecular Weight1734.29 g/mol
Exact Mass1731.64
IUPAC Name6-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
SMILES[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cc(C)c(=O)n(C)c3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccc(F)cc3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cccc(F)c3)cc2n(-c2ccccc2C(C)C)c1=O
InChIInChI=1S/C34H34ClN5O3.2C33H30ClFN4O2/c1-8-30(41)38-13-14-39(22(5)18-38)32-26-16-27(35)25(23-15-21(4)33(42)37(7)19-23)17-29(26)40(34(43)31(32)36-6)28-12-10-9-11-24(28)20(2)3;1-6-30(40)37-14-15-38(21(4)19-37)32-26-17-27(34)25(22-10-9-11-23(35)16-22)18-29(26)39(33(41)31(32)36-5)28-13-8-7-12-24(28)20(2)3;1-6-30(40)37-15-16-38(21(4)19-37)32-26-17-27(34)25(22-11-13-23(35)14-12-22)18-29(26)39(33(41)31(32)36-5)28-10-8-7-9-24(28)20(2)3/h8-12,15-17,19-20,22H,1,13-14,18H2,2-5,7H3;6-13,16-18,20-21H,1,14-15,19H2,2-4H3;6-14,17-18,20-21H,1,15-16,19H2,2-4H3/t22-;2*21-/m000/s1
InChIKeyMZANWCNIWUGJMO-VOTKLQLZSA-N
XLogP20.91
TPSA171.73 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.29
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-(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 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-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-(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
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
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
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
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-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile
CID 167016867
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cc(C)c(=O)n(C)c3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccc(F)cc3)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cccc(F)c3)cc2n(-c2ccccc2C(C)C)c1=O.
What is the InChIKey of 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?
The InChIKey is MZANWCNIWUGJMO-VOTKLQLZSA-N. The full InChI is InChI=1S/C34H34ClN5O3.2C33H30ClFN4O2/c1-8-30(41)38-13-14-39(22(5)18-38)32-26-16-27(35)25(23-15-21(4)33(42)37(7)19-23)17-29(26)40(34(43)31(32)36-6)28-12-10-9-11-24(28)20(2)3;1-6-30(40)37-14-15-38(21(4)19-37)32-26-17-27(34)25(22-10-9-11-23(35)16-22)18-29(26)39(33(41)31(32)36-5)28-13-8-7-12-24(28)20(2)3;1-6-30(40)37-15-16-38(21(4)19-37)32-26-17-27(34)25(22-11-13-23(35)14-12-22)18-29(26)39(33(41)31(32)36-5)28-10-8-7-9-24(28)20(2)3/h8-12,15-17,19-20,22H,1,13-14,18H2,2-5,7H3;6-13,16-18,20-21H,1,14-15,19H2,2-4H3;6-14,17-18,20-21H,1,15-16,19H2,2-4H3/t22-;2*21-/m000/s1.
What are the key properties of 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?
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 has a molecular weight of 1734.29 g/mol, XLogP of 20.91, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163793785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).