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

C52H59N9O10S — CID 171586921

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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 171586921) has the molecular formula C52H59N9O10S and a molecular weight of 1002.16 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 171586921
• Molecular Formula: C52H59N9O10S
• Molecular Weight: 1002.16 g/mol
• Exact Mass: 1001.41
• 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3C[C@H]5C[C@@H]3CO5)CO4)CC2)C1
• InChI: InChI=1S/C52H59N9O10S/c1-30-4-2-3-5-37(30)43-28-68-17-15-59(43)34-22-52(23-34)10-13-57(14-11-52)40-7-6-38(49(53)62)47(60-39-9-16-67-29-45(39)71-51-42(60)18-31-8-12-54-50(31)56-51)48(40)72(65,66)36-20-41(61(63)64)46-44(21-36)70-26-32(55-46)24-58-25-35-19-33(58)27-69-35/h2-8,12,18,20-21,32-35,39,43,45,55H,9-11,13-17,19,22-29H2,1H3,(H2,53,62)(H,54,56)/t32-,33-,35-,39+,43+,45+/m1/s1
• InChIKey: CLGJBXFZMYBYSF-OWCSIKANSA-N
• XLogP: 5.87
• TPSA: 220.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.16
LogP ≤ 5	5.87
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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 171586921) 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3C[C@H]5C[C@@H]3CO5)CO4)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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is CLGJBXFZMYBYSF-OWCSIKANSA-N. The full InChI is InChI=1S/C52H59N9O10S/c1-30-4-2-3-5-37(30)43-28-68-17-15-59(43)34-22-52(23-34)10-13-57(14-11-52)40-7-6-38(49(53)62)47(60-39-9-16-67-29-45(39)71-51-42(60)18-31-8-12-54-50(31)56-51)48(40)72(65,66)36-20-41(61(63)64)46-44(21-36)70-26-32(55-46)24-58-25-35-19-33(58)27-69-35/h2-8,12,18,20-21,32-35,39,43,45,55H,9-11,13-17,19,22-29H2,1H3,(H2,53,62)(H,54,56)/t32-,33-,35-,39+,43+,45+/m1/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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1002.16 g/mol, XLogP of 5.87, 10 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]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 171586921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).