(2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C26H27FN2O11P2 — CID 170438622

About (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 170438622) has the molecular formula C26H27FN2O11P2 and a molecular weight of 624.45 g/mol. Its IUPAC name is (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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: (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 170438622
• Molecular Formula: C26H27FN2O11P2
• Molecular Weight: 624.45 g/mol
• Exact Mass: 624.11
• IUPAC Name: (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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(C3(NC(=O)Oc4ccc(CC(P(C)(=O)O)P(=O)(O)O)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C26H27FN2O11P2/c1-13-12-39-23-20(18(27)10-16-21(23)29(13)11-17(22(16)30)24(31)32)26(7-8-26)28-25(33)40-15-5-3-14(4-6-15)9-19(41(2,34)35)42(36,37)38/h3-6,10-11,13,19H,7-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,34,35)(H2,36,37,38)/t13-,19?/m1/s1
• InChIKey: IEZLKPQCBNHHRW-BSOCMFCZSA-N
• XLogP: 3.52
• TPSA: 201.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.45
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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 (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 170438622) is (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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 (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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 (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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(C3(NC(=O)Oc4ccc(CC(P(C)(=O)O)P(=O)(O)O)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is IEZLKPQCBNHHRW-BSOCMFCZSA-N. The full InChI is InChI=1S/C26H27FN2O11P2/c1-13-12-39-23-20(18(27)10-16-21(23)29(13)11-17(22(16)30)24(31)32)26(7-8-26)28-25(33)40-15-5-3-14(4-6-15)9-19(41(2,34)35)42(36,37)38/h3-6,10-11,13,19H,7-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,34,35)(H2,36,37,38)/t13-,19?/m1/s1.

What are the key properties of (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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 624.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-fluoro-6-[1-[[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylamino]cyclopropyl]-2-methyl-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 170438622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).