(2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C16H16FN5O6 — CID 175674041

About (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 175674041) has the molecular formula C16H16FN5O6 and a molecular weight of 393.33 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 175674041
• Molecular Formula: C16H16FN5O6
• Molecular Weight: 393.33 g/mol
• Exact Mass: 393.11
• IUPAC Name: (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N(CCN(C)N=O)N=O)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C16H16FN5O6/c1-8-7-28-15-12-9(14(23)10(16(24)25)6-21(8)12)5-11(17)13(15)22(19-27)4-3-20(2)18-26/h5-6,8H,3-4,7H2,1-2H3,(H,24,25)/t8-/m0/s1
• InChIKey: VBHFTGUMNYKTLZ-QMMMGPOBSA-N
• XLogP: 1.89
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.33
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 175674041) is (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N(CCN(C)N=O)N=O)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is VBHFTGUMNYKTLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16FN5O6/c1-8-7-28-15-12-9(14(23)10(16(24)25)6-21(8)12)5-11(17)13(15)22(19-27)4-3-20(2)18-26/h5-6,8H,3-4,7H2,1-2H3,(H,24,25)/t8-/m0/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 393.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-6-[2-[methyl(nitroso)amino]ethyl-nitrosoamino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 175674041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).