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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C54H63N9O10S — CID 174234825

About 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 174234825) has the molecular formula C54H63N9O10S and a molecular weight of 1030.22 g/mol. Its IUPAC name is 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 174234825
• Molecular Formula: C54H63N9O10S
• Molecular Weight: 1030.22 g/mol
• Exact Mass: 1029.44
• IUPAC Name: 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](CN4C[C@@H]6C[C@H]4CO6)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C54H63N9O10S/c1-32(2)40-5-3-4-6-41(40)47-30-70-18-16-61(47)37-24-54(25-37)11-14-59(15-12-54)35-7-8-42(44(21-35)62-43-10-17-69-31-49(43)73-53-46(62)19-33-9-13-55-51(33)57-53)52(64)58-74(67,68)39-22-45(63(65)66)50-48(23-39)72-28-34(56-50)26-60-27-38-20-36(60)29-71-38/h3-9,13,19,21-23,32,34,36-38,43,47,49,56H,10-12,14-18,20,24-31H2,1-2H3,(H,55,57)(H,58,64)/t34-,36-,38-,43-,47-,49-/m0/s1
• InChIKey: NBTOSPGSWTZVAJ-DRZGMLIXSA-N
• XLogP: 6.87
• TPSA: 206.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.22
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 174234825) is 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](CN4C[C@@H]6C[C@H]4CO6)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is NBTOSPGSWTZVAJ-DRZGMLIXSA-N. The full InChI is InChI=1S/C54H63N9O10S/c1-32(2)40-5-3-4-6-41(40)47-30-70-18-16-61(47)37-24-54(25-37)11-14-59(15-12-54)35-7-8-42(44(21-35)62-43-10-17-69-31-49(43)73-53-46(62)19-33-9-13-55-51(33)57-53)52(64)58-74(67,68)39-22-45(63(65)66)50-48(23-39)72-28-34(56-50)26-60-27-38-20-36(60)29-71-38/h3-9,13,19,21-23,32,34,36-38,43,47,49,56H,10-12,14-18,20,24-31H2,1-2H3,(H,55,57)(H,58,64)/t34-,36-,38-,43-,47-,49-/m0/s1.

What are the key properties of 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1030.22 g/mol, XLogP of 6.87, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[[(3S)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(3R)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 174234825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).