(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal

C47H59F4N7O3 — CID 164924120

About (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal

(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal (PubChem CID 164924120) has the molecular formula C47H59F4N7O3 and a molecular weight of 846.03 g/mol. Its IUPAC name is (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal.

Molecular Properties

• Compound Name: (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal
• PubChem CID: 164924120
• Molecular Formula: C47H59F4N7O3
• Molecular Weight: 846.03 g/mol
• Exact Mass: 845.46
• IUPAC Name: (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal
• SMILES: C=C(CCC(C=O)N(C)Cc1cc2c(cc1C)CN(CC=O)C2)NC.C=O.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CN(C)C4)C3)cc2F)N1CC(F)F
• InChI: InChI=1S/C26H28F4N4.C20H29N3O2.CH2O/c1-15-7-18-17-5-3-4-6-21(17)31-24(18)25(34(15)10-22(29)30)23-19(27)8-16(9-20(23)28)33-13-26(14-33)11-32(2)12-26;1-15-9-18-12-23(7-8-24)13-19(18)10-17(15)11-22(4)20(14-25)6-5-16(2)21-3;1-2/h3-6,8-9,15,22,25,31H,7,10-14H2,1-2H3;8-10,14,20-21H,2,5-7,11-13H2,1,3-4H3;1H2/t15-,25-;;/m1../s1
• InChIKey: CEIGEYZRINUHPG-ZZAQJUCRSA-N
• XLogP: 6.64
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.03
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal?

The IUPAC name of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal (CID 164924120) is (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal.

What is the SMILES notation for (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal?

The canonical SMILES for (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal is C=C(CCC(C=O)N(C)Cc1cc2c(cc1C)CN(CC=O)C2)NC.C=O.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CN(C)C4)C3)cc2F)N1CC(F)F.

What is the InChIKey of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal?

The InChIKey is CEIGEYZRINUHPG-ZZAQJUCRSA-N. The full InChI is InChI=1S/C26H28F4N4.C20H29N3O2.CH2O/c1-15-7-18-17-5-3-4-6-21(17)31-24(18)25(34(15)10-22(29)30)23-19(27)8-16(9-20(23)28)33-13-26(14-33)11-32(2)12-26;1-15-9-18-12-23(7-8-24)13-19(18)10-17(15)11-22(4)20(14-25)6-5-16(2)21-3;1-2/h3-6,8-9,15,22,25,31H,7,10-14H2,1-2H3;8-10,14,20-21H,2,5-7,11-13H2,1,3-4H3;1H2/t15-,25-;;/m1../s1.

What are the key properties of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal?

(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal has a molecular weight of 846.03 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;formaldehyde;5-(methylamino)-2-[methyl-[[6-methyl-2-(2-oxoethyl)-1,3-dihydroisoindol-5-yl]methyl]amino]hex-5-enal is sourced from PubChem (CID 164924120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).