1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone

C46H54FN6O7P — CID 162693728

About 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone

1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone (PubChem CID 162693728) has the molecular formula C46H54FN6O7P and a molecular weight of 852.95 g/mol. Its IUPAC name is 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone
• PubChem CID: 162693728
• Molecular Formula: C46H54FN6O7P
• Molecular Weight: 852.95 g/mol
• Exact Mass: 852.38
• IUPAC Name: 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@H](F)[C@H](n2cc3c4c(ncnc42)N(C(C)=O)CCC3)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C46H54FN6O7P/c1-30(2)53(31(3)4)61(58-26-24-48-6)60-42-39(59-45(41(42)47)52-27-33-13-12-25-51(32(5)54)43-40(33)44(52)50-29-49-43)28-57-46(34-14-10-9-11-15-34,35-16-20-37(55-7)21-17-35)36-18-22-38(56-8)23-19-36/h9-11,14-23,27,29-31,39,41-42,45H,12-13,24-26,28H2,1-5,7-8H3/t39-,41+,42-,45-,61?/m1/s1
• InChIKey: HAZYFTILHYCKHP-BENDGVQESA-N
• XLogP: 8.66
• TPSA: 114.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.95
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone?

The IUPAC name of 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone (CID 162693728) is 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone.

What is the SMILES notation for 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone?

The canonical SMILES for 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone is [C-]#[N+]CCOP(O[C@H]1[C@H](F)[C@H](n2cc3c4c(ncnc42)N(C(C)=O)CCC3)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone?

The InChIKey is HAZYFTILHYCKHP-BENDGVQESA-N. The full InChI is InChI=1S/C46H54FN6O7P/c1-30(2)53(31(3)4)61(58-26-24-48-6)60-42-39(59-45(41(42)47)52-27-33-13-12-25-51(32(5)54)43-40(33)44(52)50-29-49-43)28-57-46(34-14-10-9-11-15-34,35-16-20-37(55-7)21-17-35)36-18-22-38(56-8)23-19-36/h9-11,14-23,27,29-31,39,41-42,45H,12-13,24-26,28H2,1-5,7-8H3/t39-,41+,42-,45-,61?/m1/s1.

What are the key properties of 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone?

1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone has a molecular weight of 852.95 g/mol, XLogP of 8.66, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-yl]ethanone is sourced from PubChem (CID 162693728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).