7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C17H18F2N4O4 — CID 19853376

About 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 19853376) has the molecular formula C17H18F2N4O4 and a molecular weight of 380.35 g/mol. Its IUPAC name is 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 19853376
• Molecular Formula: C17H18F2N4O4
• Molecular Weight: 380.35 g/mol
• Exact Mass: 380.13
• IUPAC Name: 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1F
• InChI: InChI=1S/C17H18F2N4O4/c1-20-12-6-22(5-11(12)19)14-10(18)3-8-13-16(14)27-7-21(2)23(13)4-9(15(8)24)17(25)26/h3-4,11-12,20H,5-7H2,1-2H3,(H,25,26)
• InChIKey: SAHOZJAXQVRYFA-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.35
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 19853376) is 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1F.

What is the InChIKey of 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is SAHOZJAXQVRYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4/c1-20-12-6-22(5-11(12)19)14-10(18)3-8-13-16(14)27-7-21(2)23(13)4-9(15(8)24)17(25)26/h3-4,11-12,20H,5-7H2,1-2H3,(H,25,26).

What are the key properties of 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[3-fluoro-4-(methylamino)pyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 19853376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).