8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid

C30H30ClF2N5O3 — CID 143120969

About 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid

8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 143120969) has the molecular formula C30H30ClF2N5O3 and a molecular weight of 582.05 g/mol. Its IUPAC name is 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 143120969
• Molecular Formula: C30H30ClF2N5O3
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.20
• IUPAC Name: 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: [H]/N=C(\C=C/C=C)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(CN5CCCC5)cc4F)c3c2Cl)CC1
• InChI: InChI=1S/C30H30ClF2N5O3/c1-2-3-6-25(34)36-11-13-37(14-12-36)28-23(33)16-20-27(26(28)31)38(18-21(29(20)39)30(40)41)24-8-7-19(15-22(24)32)17-35-9-4-5-10-35/h2-3,6-8,15-16,18,34H,1,4-5,9-14,17H2,(H,40,41)/b6-3-,34-25+
• InChIKey: XGGAQHWBQGBJSU-CJFUSANPSA-N
• XLogP: 5.06
• TPSA: 92.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 143120969) is 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid is [H]/N=C(\C=C/C=C)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(CN5CCCC5)cc4F)c3c2Cl)CC1.

What is the InChIKey of 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is XGGAQHWBQGBJSU-CJFUSANPSA-N. The full InChI is InChI=1S/C30H30ClF2N5O3/c1-2-3-6-25(34)36-11-13-37(14-12-36)28-23(33)16-20-27(26(28)31)38(18-21(29(20)39)30(40)41)24-8-7-19(15-22(24)32)17-35-9-4-5-10-35/h2-3,6-8,15-16,18,34H,1,4-5,9-14,17H2,(H,40,41)/b6-3-,34-25+.

What are the key properties of 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid?

8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 582.05 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-fluoro-1-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-oxo-7-[4-[(2Z)-penta-2,4-dienimidoyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 143120969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).