(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C18H21FN4O3 — CID 123760584

About (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 123760584) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

• Compound Name: (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• PubChem CID: 123760584
• Molecular Formula: C18H21FN4O3
• Molecular Weight: 360.39 g/mol
• Exact Mass: 360.16
• IUPAC Name: (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(CN=O)cn1c23
• InChI: InChI=1S/C18H21FN4O3/c1-11-10-26-18-15-13(17(24)12(8-20-25)9-23(11)15)7-14(19)16(18)22-5-3-21(2)4-6-22/h7,9,11H,3-6,8,10H2,1-2H3/t11-/m0/s1
• InChIKey: NSTRTYUARQHJEP-NSHDSACASA-N
• XLogP: 2.11
• TPSA: 67.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.39
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The IUPAC name of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 123760584) is (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

What is the SMILES notation for (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The canonical SMILES for (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(CN=O)cn1c23.

What is the InChIKey of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The InChIKey is NSTRTYUARQHJEP-NSHDSACASA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-11-10-26-18-15-13(17(24)12(8-20-25)9-23(11)15)7-14(19)16(18)22-5-3-21(2)4-6-22/h7,9,11H,3-6,8,10H2,1-2H3/t11-/m0/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 360.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(nitrosomethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 123760584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).