2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C49H49N9O8S — CID 164551343

About 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 164551343) has the molecular formula C49H49N9O8S and a molecular weight of 924.05 g/mol. Its IUPAC name is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 164551343
• Molecular Formula: C49H49N9O8S
• Molecular Weight: 924.05 g/mol
• Exact Mass: 923.34
• IUPAC Name: 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](Cc3ccccn3)CO4)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2
• InChI: InChI=1S/C49H49N9O8S/c1-29-7-2-3-9-36(29)38-10-6-16-56(38)34-22-49(23-34)27-55(28-49)33-11-12-37(39(19-33)57-41-17-30-13-15-51-46(30)53-48(41)66-44-26-64-25-42(44)57)47(59)54-67(62,63)35-20-40(58(60)61)45-43(21-35)65-24-32(52-45)18-31-8-4-5-14-50-31/h2-5,7-9,11-15,17,19-21,32,34,38,42,44,52H,6,10,16,18,22-28H2,1H3,(H,51,53)(H,54,59)/t32-,38+,42+,44+/m1/s1
• InChIKey: HSDVWQPUZLFMQS-BJYKSIBQSA-N
• XLogP: 6.81
• TPSA: 197.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.05
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 164551343) is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is Cc1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](Cc3ccccn3)CO4)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2.

What is the InChIKey of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is HSDVWQPUZLFMQS-BJYKSIBQSA-N. The full InChI is InChI=1S/C49H49N9O8S/c1-29-7-2-3-9-36(29)38-10-6-16-56(38)34-22-49(23-34)27-55(28-49)33-11-12-37(39(19-33)57-41-17-30-13-15-51-46(30)53-48(41)66-44-26-64-25-42(44)57)47(59)54-67(62,63)35-20-40(58(60)61)45-43(21-35)65-24-32(52-45)18-31-8-4-5-14-50-31/h2-5,7-9,11-15,17,19-21,32,34,38,42,44,52H,6,10,16,18,22-28H2,1H3,(H,51,53)(H,54,59)/t32-,38+,42+,44+/m1/s1.

What are the key properties of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 924.05 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-N-[[(3R)-5-nitro-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 164551343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).