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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C69H84N10O12S — CID 175905672

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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 175905672) has the molecular formula C69H84N10O12S and a molecular weight of 1277.56 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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 175905672
• Molecular Formula: C69H84N10O12S
• Molecular Weight: 1277.56 g/mol
• Exact Mass: 1276.60
• 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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: COc1cc(C2CC(N3CCN(C4CC5(CCN(c6ccc(C(=O)NS(=O)(=O)c7cc8c(c([N+](=O)[O-])c7)N[C@H](C7CCOCC7)CO8)c(N7c8cc9cc[nH]c9nc8O[C@H]8COCC[C@@H]87)c6)CC5)C4)[C@H](c4ccccc4OC(C)C)C3)C2)ccc1N1CCOC[C@H]1C
• InChI: InChI=1S/C69H84N10O12S/c1-42(2)90-61-8-6-5-7-52(61)60-38-75(49-29-47(30-49)45-9-12-55(62(32-45)85-4)76-24-28-88-39-43(76)3)22-23-77(60)50-36-69(37-50)17-20-74(21-18-69)48-10-11-53(57(33-48)78-56-16-27-87-41-64(56)91-68-59(78)31-46-13-19-70-66(46)72-68)67(80)73-92(83,84)51-34-58(79(81)82)65-63(35-51)89-40-54(71-65)44-14-25-86-26-15-44/h5-13,19,31-35,42-44,47,49-50,54,56,60,64,71H,14-18,20-30,36-41H2,1-4H3,(H,70,72)(H,73,80)/t43-,47?,49?,54+,56+,60+,64+/m1/s1
• InChIKey: SQXXADHGBITCQO-RAESQQQISA-N
• XLogP: 9.95
• TPSA: 227.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.56
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 175905672) 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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is COc1cc(C2CC(N3CCN(C4CC5(CCN(c6ccc(C(=O)NS(=O)(=O)c7cc8c(c([N+](=O)[O-])c7)N[C@H](C7CCOCC7)CO8)c(N7c8cc9cc[nH]c9nc8O[C@H]8COCC[C@@H]87)c6)CC5)C4)[C@H](c4ccccc4OC(C)C)C3)C2)ccc1N1CCOC[C@H]1C.

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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is SQXXADHGBITCQO-RAESQQQISA-N. The full InChI is InChI=1S/C69H84N10O12S/c1-42(2)90-61-8-6-5-7-52(61)60-38-75(49-29-47(30-49)45-9-12-55(62(32-45)85-4)76-24-28-88-39-43(76)3)22-23-77(60)50-36-69(37-50)17-20-74(21-18-69)48-10-11-53(57(33-48)78-56-16-27-87-41-64(56)91-68-59(78)31-46-13-19-70-66(46)72-68)67(80)73-92(83,84)51-34-58(79(81)82)65-63(35-51)89-40-54(71-65)44-14-25-86-26-15-44/h5-13,19,31-35,42-44,47,49-50,54,56,60,64,71H,14-18,20-30,36-41H2,1-4H3,(H,70,72)(H,73,80)/t43-,47?,49?,54+,56+,60+,64+/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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1277.56 g/mol, XLogP of 9.95, 15 rotatable bonds, 3 hydrogen bond donors, and 19 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-[(2R)-4-[3-[3-methoxy-4-[(3R)-3-methylmorpholin-4-yl]phenyl]cyclobutyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 175905672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).