8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide

C45H42ClF3N10O4 — CID 176558130

About 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide

8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide (PubChem CID 176558130) has the molecular formula C45H42ClF3N10O4 and a molecular weight of 879.34 g/mol. Its IUPAC name is 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide
• PubChem CID: 176558130
• Molecular Formula: C45H42ClF3N10O4
• Molecular Weight: 879.34 g/mol
• Exact Mass: 878.30
• IUPAC Name: 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide
• SMILES: O=C1CCC(c2cc(C(=O)N3CCC4(CN(Cc5ccc(-c6cccc7c6CCN7c6nn7c(C(=O)NC8CC8F)cnc7c7c6CCN7)nc5)C4)C(F)(F)C3)ccc2Cl)C(=O)N1
• InChI: InChI=1S/C45H42ClF3N10O4/c46-31-7-5-25(16-30(31)28-6-9-37(60)54-41(28)61)43(63)57-15-12-44(45(48,49)23-57)21-56(22-44)20-24-4-8-33(51-18-24)26-2-1-3-35-27(26)11-14-58(35)39-29-10-13-50-38(29)40-52-19-36(59(40)55-39)42(62)53-34-17-32(34)47/h1-5,7-8,16,18-19,28,32,34,50H,6,9-15,17,20-23H2,(H,53,62)(H,54,60,61)
• InChIKey: YXDXPOOFTJGKPM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 157.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.34
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide?

The IUPAC name of 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide (CID 176558130) is 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide.

What is the SMILES notation for 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide?

The canonical SMILES for 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide is O=C1CCC(c2cc(C(=O)N3CCC4(CN(Cc5ccc(-c6cccc7c6CCN7c6nn7c(C(=O)NC8CC8F)cnc7c7c6CCN7)nc5)C4)C(F)(F)C3)ccc2Cl)C(=O)N1.

What is the InChIKey of 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide?

The InChIKey is YXDXPOOFTJGKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42ClF3N10O4/c46-31-7-5-25(16-30(31)28-6-9-37(60)54-41(28)61)43(63)57-15-12-44(45(48,49)23-57)21-56(22-44)20-24-4-8-33(51-18-24)26-2-1-3-35-27(26)11-14-58(35)39-29-10-13-50-38(29)40-52-19-36(59(40)55-39)42(62)53-34-17-32(34)47/h1-5,7-8,16,18-19,28,32,34,50H,6,9-15,17,20-23H2,(H,53,62)(H,54,60,61).

What are the key properties of 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide?

8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide has a molecular weight of 879.34 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[5-[[7-[4-chloro-3-(2,6-dioxopiperidin-3-yl)benzoyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-(2-fluorocyclopropyl)-3,6,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-5-carboxamide is sourced from PubChem (CID 176558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).