[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate

C29H33Cl2FN4O5 — CID 69387734

About [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate

[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate (PubChem CID 69387734) has the molecular formula C29H33Cl2FN4O5 and a molecular weight of 607.51 g/mol. Its IUPAC name is [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate
• PubChem CID: 69387734
• Molecular Formula: C29H33Cl2FN4O5
• Molecular Weight: 607.51 g/mol
• Exact Mass: 606.18
• IUPAC Name: [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate
• SMILES: Cc1cc(Cl)ccc1CNC(=O)Oc1cn(C2CC2)c2c(Cl)c(N3CCN(CCOCCO)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C29H33Cl2FN4O5/c1-18-14-20(30)3-2-19(18)16-33-29(39)41-24-17-36(21-4-5-21)26-22(28(24)38)15-23(32)27(25(26)31)35-8-6-34(7-9-35)10-12-40-13-11-37/h2-3,14-15,17,21,37H,4-13,16H2,1H3,(H,33,39)
• InChIKey: CAFRHKQLOQCTPG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate?

The IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate (CID 69387734) is [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate.

What is the SMILES notation for [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate?

The canonical SMILES for [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate is Cc1cc(Cl)ccc1CNC(=O)Oc1cn(C2CC2)c2c(Cl)c(N3CCN(CCOCCO)CC3)c(F)cc2c1=O.

What is the InChIKey of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate?

The InChIKey is CAFRHKQLOQCTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2FN4O5/c1-18-14-20(30)3-2-19(18)16-33-29(39)41-24-17-36(21-4-5-21)26-22(28(24)38)15-23(32)27(25(26)31)35-8-6-34(7-9-35)10-12-40-13-11-37/h2-3,14-15,17,21,37H,4-13,16H2,1H3,(H,33,39).

What are the key properties of [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate?

[8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate has a molecular weight of 607.51 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-1-cyclopropyl-6-fluoro-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-oxoquinolin-3-yl] N-[(4-chloro-2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 69387734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).