7-bromo-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

C27H26BrClN4O2 — CID 163470759

About 7-bromo-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one

7-bromo-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one (PubChem CID 163470759) has the molecular formula C27H26BrClN4O2 and a molecular weight of 553.89 g/mol. Its IUPAC name is 7-bromo-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-bromo-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
• PubChem CID: 163470759
• Molecular Formula: C27H26BrClN4O2
• Molecular Weight: 553.89 g/mol
• Exact Mass: 552.09
• IUPAC Name: 7-bromo-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(Br)cc2n(-c2ccccc2C(C)C)c1=O
• InChI: InChI=1S/C27H26BrClN4O2/c1-6-24(34)31-11-12-32(17(4)15-31)26-19-13-21(29)20(28)14-23(19)33(27(35)25(26)30-5)22-10-8-7-9-18(22)16(2)3/h6-10,13-14,16-17H,1,11-12,15H2,2-4H3/t17-/m0/s1
• InChIKey: KHMWYNZEBKBMFV-KRWDZBQOSA-N
• XLogP: 6.30
• TPSA: 49.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 7-bromo-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-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) is 7-bromo-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-bromo-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-bromo-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(Br)cc2n(-c2ccccc2C(C)C)c1=O.

What is the InChIKey of 7-bromo-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 KHMWYNZEBKBMFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26BrClN4O2/c1-6-24(34)31-11-12-32(17(4)15-31)26-19-13-21(29)20(28)14-23(19)33(27(35)25(26)30-5)22-10-8-7-9-18(22)16(2)3/h6-10,13-14,16-17H,1,11-12,15H2,2-4H3/t17-/m0/s1.

What are the key properties of 7-bromo-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one?

7-bromo-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 553.89 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-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 163470759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).