6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid

C30H39ClFN3O4 — CID 143139611

About 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 143139611) has the molecular formula C30H39ClFN3O4 and a molecular weight of 560.11 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143139611
• Molecular Formula: C30H39ClFN3O4
• Molecular Weight: 560.11 g/mol
• Exact Mass: 559.26
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CCN(CC)CCN(C)Cc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
• InChI: InChI=1S/C30H39ClFN3O4/c1-6-34(7-2)12-11-33(5)16-22-15-26-23(14-21(22)13-20-9-8-10-25(31)28(20)32)29(37)24(30(38)39)17-35(26)27(18-36)19(3)4/h8-10,14-15,17,19,27,36H,6-7,11-13,16,18H2,1-5H3,(H,38,39)
• InChIKey: SEDNWXPTIWSQQT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.11
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 143139611) is 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid is CCN(CC)CCN(C)Cc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SEDNWXPTIWSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN3O4/c1-6-34(7-2)12-11-33(5)16-22-15-26-23(14-21(22)13-20-9-8-10-25(31)28(20)32)29(37)24(30(38)39)17-35(26)27(18-36)19(3)4/h8-10,14-15,17,19,27,36H,6-7,11-13,16,18H2,1-5H3,(H,38,39).

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 560.11 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-7-[[2-(diethylamino)ethyl-methylamino]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143139611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).