[4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate

C55H67N8O14PS — CID 174234692

About [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate

[4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate (PubChem CID 174234692) has the molecular formula C55H67N8O14PS and a molecular weight of 1127.22 g/mol. Its IUPAC name is [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate
• PubChem CID: 174234692
• Molecular Formula: C55H67N8O14PS
• Molecular Weight: 1127.22 g/mol
• Exact Mass: 1126.42
• IUPAC Name: [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate
• SMILES: CC(C)Oc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(OP(=O)(O)O)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C55H67N8O14PS/c1-33(2)75-47-7-5-4-6-39(47)46-31-73-23-21-61(46)37-28-55(29-37)16-19-60(20-17-55)36-8-9-40(43(25-36)62-42-13-22-72-32-49(42)76-53-45(62)24-35-12-18-56-51(35)58-53)52(64)59-79(70,71)38-26-44(63(65)66)50-48(27-38)74-30-41(57-50)34-10-14-54(3,15-11-34)77-78(67,68)69/h4-9,12,18,24-27,33-34,37,41-42,46,49,57H,10-11,13-17,19-23,28-32H2,1-3H3,(H,56,58)(H,59,64)(H2,67,68,69)/t34?,41-,42+,46+,49+,54?/m1/s1
• InChIKey: XHWISWYAVBTIEF-XPCVEFCBSA-N
• XLogP: 8.12
• TPSA: 269.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.22
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate?

The IUPAC name of [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate (CID 174234692) is [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate?

The canonical SMILES for [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate is CC(C)Oc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(OP(=O)(O)O)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate?

The InChIKey is XHWISWYAVBTIEF-XPCVEFCBSA-N. The full InChI is InChI=1S/C55H67N8O14PS/c1-33(2)75-47-7-5-4-6-39(47)46-31-73-23-21-61(46)37-28-55(29-37)16-19-60(20-17-55)36-8-9-40(43(25-36)62-42-13-22-72-32-49(42)76-53-45(62)24-35-12-18-56-51(35)58-53)52(64)59-79(70,71)38-26-44(63(65)66)50-48(27-38)74-30-41(57-50)34-10-14-54(3,15-11-34)77-78(67,68)69/h4-9,12,18,24-27,33-34,37,41-42,46,49,57H,10-11,13-17,19-23,28-32H2,1-3H3,(H,56,58)(H,59,64)(H2,67,68,69)/t34?,41-,42+,46+,49+,54?/m1/s1.

What are the key properties of [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate?

[4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate has a molecular weight of 1127.22 g/mol, XLogP of 8.12, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-7-[[2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 174234692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).