1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H19F2N3O3 — CID 10340869

About 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10340869) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10340869
• Molecular Formula: C21H19F2N3O3
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.14
• IUPAC Name: 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1cnc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c(C)c1
• InChI: InChI=1S/C21H19F2N3O3/c1-10-5-11(2)20(24-7-10)25-8-14-16(22)6-13-18(17(14)23)26(12-3-4-12)9-15(19(13)27)21(28)29/h5-7,9,12H,3-4,8H2,1-2H3,(H,24,25)(H,28,29)
• InChIKey: JDOKYBIIQRMJNE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10340869) is 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is Cc1cnc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c(C)c1.

What is the InChIKey of 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JDOKYBIIQRMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-10-5-11(2)20(24-7-10)25-8-14-16(22)6-13-18(17(14)23)26(12-3-4-12)9-15(19(13)27)21(28)29/h5-7,9,12H,3-4,8H2,1-2H3,(H,24,25)(H,28,29).

What are the key properties of 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 399.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[[(3,5-dimethyl-2-pyridinyl)amino]methyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10340869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).