[(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate

C35H29FN4O6 — CID 171465951

About [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 171465951) has the molecular formula C35H29FN4O6 and a molecular weight of 620.64 g/mol. Its IUPAC name is [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
• PubChem CID: 171465951
• Molecular Formula: C35H29FN4O6
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.21
• IUPAC Name: [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@@H](F)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H29FN4O6/c36-28-29(46-35(43)24-15-8-3-9-16-24)26(20-44-34(42)23-13-6-2-7-14-23)45-33(28)40-19-25-17-10-18-39(30-27(25)31(40)38-21-37-30)32(41)22-11-4-1-5-12-22/h1-9,11-16,19,21,26,28-29,33H,10,17-18,20H2/t26-,28+,29?,33-/m1/s1
• InChIKey: BWRVMWNANUPPJT-VVORBRCYSA-N
• XLogP: 5.34
• TPSA: 112.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 171465951) is [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@@H](F)C1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate?

The InChIKey is BWRVMWNANUPPJT-VVORBRCYSA-N. The full InChI is InChI=1S/C35H29FN4O6/c36-28-29(46-35(43)24-15-8-3-9-16-24)26(20-44-34(42)23-13-6-2-7-14-23)45-33(28)40-19-25-17-10-18-39(30-27(25)31(40)38-21-37-30)32(41)22-11-4-1-5-12-22/h1-9,11-16,19,21,26,28-29,33H,10,17-18,20H2/t26-,28+,29?,33-/m1/s1.

What are the key properties of [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate?

[(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 620.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 171465951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).