7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

C32H29ClF3N7O2S — CID 166489387

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 166489387) has the molecular formula C32H29ClF3N7O2S and a molecular weight of 668.15 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
• PubChem CID: 166489387
• Molecular Formula: C32H29ClF3N7O2S
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.17
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C32H29ClF3N7O2S/c1-2-23(44)41-8-10-42(11-9-41)28-19-12-21(33)24(18-4-5-22(35)29-27(18)40-31(38)46-29)25(36)26(19)39-30(20(28)14-37)45-16-32-6-3-7-43(32)15-17(34)13-32/h2,4-5,12,17H,1,3,6-11,13,15-16H2,(H2,38,40)
• InChIKey: LLQAIAPHSDQCFG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (CID 166489387) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

The InChIKey is LLQAIAPHSDQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N7O2S/c1-2-23(44)41-8-10-42(11-9-41)28-19-12-21(33)24(18-4-5-22(35)29-27(18)40-31(38)46-29)25(36)26(19)39-30(20(28)14-37)45-16-32-6-3-7-43(32)15-17(34)13-32/h2,4-5,12,17H,1,3,6-11,13,15-16H2,(H2,38,40).

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 668.15 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 166489387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).