(6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate

C31H25F3N4O10 — CID 67865562

About (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate

(6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate (PubChem CID 67865562) has the molecular formula C31H25F3N4O10 and a molecular weight of 670.55 g/mol. Its IUPAC name is (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
• PubChem CID: 67865562
• Molecular Formula: C31H25F3N4O10
• Molecular Weight: 670.55 g/mol
• Exact Mass: 670.15
• IUPAC Name: (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
• SMILES: CC1=Cn2cc(OC(=O)O)c(=O)c3cc(F)c(F)c(c32)O1.CC1=Cn2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)O1
• InChI: InChI=1S/C18H18FN3O5.C13H7F2NO5/c1-10-8-22-9-13(27-18(24)25)16(23)11-7-12(19)15(17(26-10)14(11)22)21-5-3-20(2)4-6-21;1-5-3-16-4-8(21-13(18)19)11(17)6-2-7(14)9(15)12(20-5)10(6)16/h7-9H,3-6H2,1-2H3,(H,24,25);2-4H,1H3,(H,18,19)
• InChIKey: FYHRECYJXZEXAN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 162.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?

The IUPAC name of (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate (CID 67865562) is (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate.

What is the SMILES notation for (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?

The canonical SMILES for (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate is CC1=Cn2cc(OC(=O)O)c(=O)c3cc(F)c(F)c(c32)O1.CC1=Cn2cc(OC(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)O1.

What is the InChIKey of (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?

The InChIKey is FYHRECYJXZEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5.C13H7F2NO5/c1-10-8-22-9-13(27-18(24)25)16(23)11-7-12(19)15(17(26-10)14(11)22)21-5-3-20(2)4-6-21;1-5-3-16-4-8(21-13(18)19)11(17)6-2-7(14)9(15)12(20-5)10(6)16/h7-9H,3-6H2,1-2H3,(H,24,25);2-4H,1H3,(H,18,19).

What are the key properties of (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?

(6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate has a molecular weight of 670.55 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate is sourced from PubChem (CID 67865562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).