(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide

C46H51F4N7O4 — CID 164924115

About (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide

(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide (PubChem CID 164924115) has the molecular formula C46H51F4N7O4 and a molecular weight of 841.95 g/mol. Its IUPAC name is (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide.

Molecular Properties

• Compound Name: (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide
• PubChem CID: 164924115
• Molecular Formula: C46H51F4N7O4
• Molecular Weight: 841.95 g/mol
• Exact Mass: 841.39
• IUPAC Name: (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide
• SMILES: C=CNC(=O)C(CCC)N1C(=O)c2cc3c(cc2C1=O)CN(CC=O)C3.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CCN(C)C4)C3)cc2F)N1CC(F)F
• InChI: InChI=1S/C27H30F4N4.C19H21N3O4/c1-16-9-19-18-5-3-4-6-22(18)32-25(19)26(35(16)12-23(30)31)24-20(28)10-17(11-21(24)29)34-14-27(15-34)7-8-33(2)13-27;1-3-5-16(17(24)20-4-2)22-18(25)14-8-12-10-21(6-7-23)11-13(12)9-15(14)19(22)26/h3-6,10-11,16,23,26,32H,7-9,12-15H2,1-2H3;4,7-9,16H,2-3,5-6,10-11H2,1H3,(H,20,24)/t16-,26-;/m1./s1
• InChIKey: SQTPVHDXQRLQFH-XQBQIBLZSA-N
• XLogP: 6.41
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.95
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide?

The IUPAC name of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide (CID 164924115) is (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide.

What is the SMILES notation for (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide?

The canonical SMILES for (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide is C=CNC(=O)C(CCC)N1C(=O)c2cc3c(cc2C1=O)CN(CC=O)C3.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CCN(C)C4)C3)cc2F)N1CC(F)F.

What is the InChIKey of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide?

The InChIKey is SQTPVHDXQRLQFH-XQBQIBLZSA-N. The full InChI is InChI=1S/C27H30F4N4.C19H21N3O4/c1-16-9-19-18-5-3-4-6-22(18)32-25(19)26(35(16)12-23(30)31)24-20(28)10-17(11-21(24)29)34-14-27(15-34)7-8-33(2)13-27;1-3-5-16(17(24)20-4-2)22-18(25)14-8-12-10-21(6-7-23)11-13(12)9-15(14)19(22)26/h3-6,10-11,16,23,26,32H,7-9,12-15H2,1-2H3;4,7-9,16H,2-3,5-6,10-11H2,1H3,(H,20,24)/t16-,26-;/m1./s1.

What are the key properties of (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide?

(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide has a molecular weight of 841.95 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-ethenylpentanamide is sourced from PubChem (CID 164924115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).