8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C21H20F2N4O4 — CID 67732770

About 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 67732770) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
• PubChem CID: 67732770
• Molecular Formula: C21H20F2N4O4
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.15
• IUPAC Name: 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
• SMILES: NC1C(CCO)CN1c1c(F)cc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3nc2c1F
• InChI: InChI=1S/C21H20F2N4O4/c22-14-6-10-5-12-18(29)13(21(30)31)8-26(11-1-2-11)20(12)25-16(10)15(23)17(14)27-7-9(3-4-28)19(27)24/h5-6,8-9,11,19,28H,1-4,7,24H2,(H,30,31)
• InChIKey: KYDSBZBQXMPRDY-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 121.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The IUPAC name of 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 67732770) is 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

What is the SMILES notation for 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is NC1C(CCO)CN1c1c(F)cc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3nc2c1F.

What is the InChIKey of 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The InChIKey is KYDSBZBQXMPRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c22-14-6-10-5-12-18(29)13(21(30)31)8-26(11-1-2-11)20(12)25-16(10)15(23)17(14)27-7-9(3-4-28)19(27)24/h5-6,8-9,11,19,28H,1-4,7,24H2,(H,30,31).

What are the key properties of 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67732770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).