2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal

C46H57FN8O4 — CID 170727891

About 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal

2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal (PubChem CID 170727891) has the molecular formula C46H57FN8O4 and a molecular weight of 805.01 g/mol. Its IUPAC name is 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal.

Molecular Properties

• Compound Name: 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal
• PubChem CID: 170727891
• Molecular Formula: C46H57FN8O4
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.45
• IUPAC Name: 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal
• SMILES: CC(C=O)N1Cc2c(ccc3c2OC[C@@]2(C)CN(CC4COC5(CCN(c6ncc(C7c8[nH]c9ccccc9c8C[C@@H](C)N7CC(C)(C)F)cn6)CC5)C4)CCN32)C1=O
• InChI: InChI=1S/C46H57FN8O4/c1-29-18-35-33-8-6-7-9-37(33)50-39(35)40(54(29)26-44(3,4)47)32-20-48-43(49-21-32)52-14-12-46(13-15-52)19-31(25-59-46)22-51-16-17-55-38-11-10-34-36(23-53(42(34)57)30(2)24-56)41(38)58-28-45(55,5)27-51/h6-11,20-21,24,29-31,40,50H,12-19,22-23,25-28H2,1-5H3/t29-,30?,31?,40?,45-/m1/s1
• InChIKey: INACKLWCMHSBKZ-NCKHKYQSSA-N
• XLogP: 5.93
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal?

The IUPAC name of 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal (CID 170727891) is 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal.

What is the SMILES notation for 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal?

The canonical SMILES for 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal is CC(C=O)N1Cc2c(ccc3c2OC[C@@]2(C)CN(CC4COC5(CCN(c6ncc(C7c8[nH]c9ccccc9c8C[C@@H](C)N7CC(C)(C)F)cn6)CC5)C4)CCN32)C1=O.

What is the InChIKey of 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal?

The InChIKey is INACKLWCMHSBKZ-NCKHKYQSSA-N. The full InChI is InChI=1S/C46H57FN8O4/c1-29-18-35-33-8-6-7-9-37(33)50-39(35)40(54(29)26-44(3,4)47)32-20-48-43(49-21-32)52-14-12-46(13-15-52)19-31(25-59-46)22-51-16-17-55-38-11-10-34-36(23-53(42(34)57)30(2)24-56)41(38)58-28-45(55,5)27-51/h6-11,20-21,24,29-31,40,50H,12-19,22-23,25-28H2,1-5H3/t29-,30?,31?,40?,45-/m1/s1.

What are the key properties of 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal?

2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal has a molecular weight of 805.01 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-5-[[8-[5-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-7-methyl-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]propanal is sourced from PubChem (CID 170727891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).