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

C33H31ClFN5O2 — CID 163491193

About 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

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 (PubChem CID 163491193) has the molecular formula C33H31ClFN5O2 and a molecular weight of 584.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163491193
• Molecular Formula: C33H31ClFN5O2
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.22
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cccc(N)c3F)cc2n(-c2ccccc2C(C)C)c1=O
• InChI: InChI=1S/C33H31ClFN5O2/c1-6-29(41)38-14-15-39(20(4)18-38)32-24-16-25(34)23(22-11-9-12-26(36)30(22)35)17-28(24)40(33(42)31(32)37-5)27-13-8-7-10-21(27)19(2)3/h6-13,16-17,19-20H,1,14-15,18,36H2,2-4H3/t20-/m0/s1
• InChIKey: CMTWTPIJKLRGDV-FQEVSTJZSA-N
• XLogP: 6.93
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1c(N2CCN(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3cccc(N)c3F)cc2n(-c2ccccc2C(C)C)c1=O.

What is the InChIKey of 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?

The InChIKey is CMTWTPIJKLRGDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H31ClFN5O2/c1-6-29(41)38-14-15-39(20(4)18-38)32-24-16-25(34)23(22-11-9-12-26(36)30(22)35)17-28(24)40(33(42)31(32)37-5)27-13-8-7-10-21(27)19(2)3/h6-13,16-17,19-20H,1,14-15,18,36H2,2-4H3/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 584.10 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163491193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).