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

C108H102Cl3FN18O6 — CID 163729988

About 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

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 (PubChem CID 163729988) has the molecular formula C108H102Cl3FN18O6 and a molecular weight of 1873.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163729988
• Molecular Formula: C108H102Cl3FN18O6
• Molecular Weight: 1873.48 g/mol
• Exact Mass: 1870.73
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1c(N2CCC3(CC2)CN(C(=O)C=C)C3)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C(=C)F)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2ccccc2C(C)C)c1=O
• InChI: InChI=1S/C37H35ClN6O2.C36H35ClN6O2.C35H32ClFN6O2/c1-6-32(45)43-20-37(21-43)13-15-42(16-14-37)35-26-17-28(38)25(33-23(4)11-12-29-27(33)19-40-41-29)18-31(26)44(36(46)34(35)39-5)30-10-8-7-9-24(30)22(2)3;1-8-32(44)41-18-23(6)42(19-22(41)5)35-26-15-28(37)25(33-21(4)13-14-29-27(33)17-39-40-29)16-31(26)43(36(45)34(35)38-7)30-12-10-9-11-24(30)20(2)3;1-19(2)23-9-7-8-10-29(23)43-30-16-24(31-20(3)11-12-28-26(31)17-39-40-28)27(36)15-25(30)33(32(38-6)35(43)45)42-14-13-41(18-21(42)4)34(44)22(5)37/h6-12,17-19,22H,1,13-16,20-21H2,2-4H3,(H,40,41);8-17,20,22-23H,1,18-19H2,2-6H3,(H,39,40);7-12,15-17,19,21H,5,13-14,18H2,1-4H3,(H,39,40)/t;22-,23+;21-/m.10/s1
• InChIKey: KYUGWQRTKKNFTE-DFSVIOPSSA-N
• XLogP: 23.26
• TPSA: 235.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.48
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1c(N2CCC3(CC2)CN(C(=O)C=C)C3)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2CCN(C(=O)C(=C)F)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2ccccc2C(C)C)c1=O.[C-]#[N+]c1c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3c(C)ccc4[nH]ncc34)cc2n(-c2ccccc2C(C)C)c1=O.

What is the InChIKey of 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?

The InChIKey is KYUGWQRTKKNFTE-DFSVIOPSSA-N. The full InChI is InChI=1S/C37H35ClN6O2.C36H35ClN6O2.C35H32ClFN6O2/c1-6-32(45)43-20-37(21-43)13-15-42(16-14-37)35-26-17-28(38)25(33-23(4)11-12-29-27(33)19-40-41-29)18-31(26)44(36(46)34(35)39-5)30-10-8-7-9-24(30)22(2)3;1-8-32(44)41-18-23(6)42(19-22(41)5)35-26-15-28(37)25(33-21(4)13-14-29-27(33)17-39-40-29)16-31(26)43(36(45)34(35)38-7)30-12-10-9-11-24(30)20(2)3;1-19(2)23-9-7-8-10-29(23)43-30-16-24(31-20(3)11-12-28-26(31)17-39-40-28)27(36)15-25(30)33(32(38-6)35(43)45)42-14-13-41(18-21(42)4)34(44)22(5)37/h6-12,17-19,22H,1,13-16,20-21H2,2-4H3,(H,40,41);8-17,20,22-23H,1,18-19H2,2-6H3,(H,39,40);7-12,15-17,19,21H,5,13-14,18H2,1-4H3,(H,39,40)/t;22-,23+;21-/m.10/s1.

What are the key properties of 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?

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 has a molecular weight of 1873.48 g/mol, XLogP of 23.26, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163729988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).