dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate

C35H53FN4O5 — CID 146431295

About dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate

dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate (PubChem CID 146431295) has the molecular formula C35H53FN4O5 and a molecular weight of 628.83 g/mol. Its IUPAC name is dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate
• PubChem CID: 146431295
• Molecular Formula: C35H53FN4O5
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.40
• IUPAC Name: dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate
• SMILES: C#C[C@@]1(COC(=O)OCCCCCCCCCCCC)CC[C@H](C2C=Nc3c(nc(F)nc3NC(=O)CCCCCC)CC2)O1
• InChI: InChI=1S/C35H53FN4O5/c1-4-7-9-11-12-13-14-15-16-18-24-43-34(42)44-26-35(6-3)23-22-29(45-35)27-20-21-28-31(37-25-27)32(40-33(36)38-28)39-30(41)19-17-10-8-5-2/h3,25,27,29H,4-5,7-24,26H2,1-2H3,(H,38,39,40,41)/t27?,29-,35+/m1/s1
• InChIKey: XZWSSOONGCYAAA-QOMVDVKQSA-N
• XLogP: 8.41
• TPSA: 112.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate?

The IUPAC name of dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate (CID 146431295) is dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate.

What is the SMILES notation for dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate?

The canonical SMILES for dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate is C#C[C@@]1(COC(=O)OCCCCCCCCCCCC)CC[C@H](C2C=Nc3c(nc(F)nc3NC(=O)CCCCCC)CC2)O1.

What is the InChIKey of dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate?

The InChIKey is XZWSSOONGCYAAA-QOMVDVKQSA-N. The full InChI is InChI=1S/C35H53FN4O5/c1-4-7-9-11-12-13-14-15-16-18-24-43-34(42)44-26-35(6-3)23-22-29(45-35)27-20-21-28-31(37-25-27)32(40-33(36)38-28)39-30(41)19-17-10-8-5-2/h3,25,27,29H,4-5,7-24,26H2,1-2H3,(H,38,39,40,41)/t27?,29-,35+/m1/s1.

What are the key properties of dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate?

dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate has a molecular weight of 628.83 g/mol, XLogP of 8.41, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate is sourced from PubChem (CID 146431295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).