5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide

C46H42F2N8O6 — CID 171809653

IUPAC5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)C)cc(N3CCCc4cc(-c5ccc(C(=O)NCc6cc(-c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)on6)nc5)c(C(F)F)cc43)cc12
InChIInChI=1S/C46H42F2N8O6/c1-23(2)30-16-27(17-32-34(43(58)49-3)21-51-41(30)32)55-13-5-6-24-14-31(33(42(47)48)18-38(24)55)25-9-10-36(50-19-25)44(59)52-20-26-15-39(62-54-26)28-7-4-8-29-35(28)22-56(46(29)61)37-11-12-40(57)53-45(37)60/h4,7-10,14-19,21,23,37,42,51H,5-6,11-13,20,22H2,1-3H3,(H,49,58)(H,52,59)(H,53,57,60)
InChIKeyJKYUNRHEHOHFQG-UHFFFAOYSA-N
MW840.89 g/mol
LogP7.08
Rot. Bonds10

About 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide

5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide (PubChem CID 171809653) has the molecular formula C46H42F2N8O6 and a molecular weight of 840.89 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
PubChem CID171809653
Molecular FormulaC46H42F2N8O6
Molecular Weight840.89 g/mol
Exact Mass840.32
IUPAC Name5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)C)cc(N3CCCc4cc(-c5ccc(C(=O)NCc6cc(-c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)on6)nc5)c(C(F)F)cc43)cc12
InChIInChI=1S/C46H42F2N8O6/c1-23(2)30-16-27(17-32-34(43(58)49-3)21-51-41(30)32)55-13-5-6-24-14-31(33(42(47)48)18-38(24)55)25-9-10-36(50-19-25)44(59)52-20-26-15-39(62-54-26)28-7-4-8-29-35(28)22-56(46(29)61)37-11-12-40(57)53-45(37)60/h4,7-10,14-19,21,23,37,42,51H,5-6,11-13,20,22H2,1-3H3,(H,49,58)(H,52,59)(H,53,57,60)
InChIKeyJKYUNRHEHOHFQG-UHFFFAOYSA-N
XLogP7.08
TPSA182.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide (CID 171809653) is 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide is CNC(=O)c1c[nH]c2c(C(C)C)cc(N3CCCc4cc(-c5ccc(C(=O)NCc6cc(-c7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)on6)nc5)c(C(F)F)cc43)cc12.
What is the InChIKey of 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
The InChIKey is JKYUNRHEHOHFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F2N8O6/c1-23(2)30-16-27(17-32-34(43(58)49-3)21-51-41(30)32)55-13-5-6-24-14-31(33(42(47)48)18-38(24)55)25-9-10-36(50-19-25)44(59)52-20-26-15-39(62-54-26)28-7-4-8-29-35(28)22-56(46(29)61)37-11-12-40(57)53-45(37)60/h4,7-10,14-19,21,23,37,42,51H,5-6,11-13,20,22H2,1-3H3,(H,49,58)(H,52,59)(H,53,57,60).
What are the key properties of 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide has a molecular weight of 840.89 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-[6-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methylcarbamoyl]-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide is sourced from PubChem (CID 171809653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).