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

C34H31Cl2FN4O3 — CID 155040415

About 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

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 (PubChem CID 155040415) has the molecular formula C34H31Cl2FN4O3 and a molecular weight of 633.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155040415
• Molecular Formula: C34H31Cl2FN4O3
• Molecular Weight: 633.55 g/mol
• Exact Mass: 632.18
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(OC)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C34H31Cl2FN4O3/c1-6-30(42)39-13-14-40(20(4)18-39)33-23-15-26(36)22(31-29(44-5)12-11-25(35)32(31)37)16-28(23)41(34(43)24(33)17-38)27-10-8-7-9-21(27)19(2)3/h6-12,15-16,19-20H,1,13-14,18H2,2-5H3/t20-/m0/s1
• InChIKey: QZSHZOCCVMIMSD-FQEVSTJZSA-N
• XLogP: 7.33
• TPSA: 78.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(OC)ccc(Cl)c4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 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?

The InChIKey is QZSHZOCCVMIMSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H31Cl2FN4O3/c1-6-30(42)39-13-14-40(20(4)18-39)33-23-15-26(36)22(31-29(44-5)12-11-25(35)32(31)37)16-28(23)41(34(43)24(33)17-38)27-10-8-7-9-21(27)19(2)3/h6-12,15-16,19-20H,1,13-14,18H2,2-5H3/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 633.55 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155040415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).