1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

C21H25F2N3O3 — CID 139636866

About 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 139636866) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139636866
• Molecular Formula: C21H25F2N3O3
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.19
• IUPAC Name: 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CNC1CN(c2c(F)c(C)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)C
• InChI: InChI=1S/C21H25F2N3O3/c1-10-14-17(26(11-5-6-11)7-12(19(14)27)20(28)29)16(23)18(15(10)22)25-8-13(24-4)21(2,3)9-25/h7,11,13,24H,5-6,8-9H2,1-4H3,(H,28,29)
• InChIKey: WLRXDZINQUAVSJ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 139636866) is 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is CNC1CN(c2c(F)c(C)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)C.

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

The InChIKey is WLRXDZINQUAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-10-14-17(26(11-5-6-11)7-12(19(14)27)20(28)29)16(23)18(15(10)22)25-8-13(24-4)21(2,3)9-25/h7,11,13,24H,5-6,8-9H2,1-4H3,(H,28,29).

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

1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139636866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).