1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C54H72F2N6O5 — CID 170728010

IUPAC1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC=Cc1c(NC)ccc([C@H](C)c2ccc(N3CCC4(CCC(CN5CCN6c7cc8c(cc7OCC6C5)C(=C)N(C5CCC(=O)NC5=O)C8)CO4)CC3)cc2OC)c1CC(C)C.CCC(F)F
InChIInChI=1S/C51H66N6O5.C3H6F2/c1-8-39-43(23-32(2)3)40(11-12-44(39)52-6)33(4)41-10-9-37(25-47(41)60-7)55-19-17-51(18-20-55)16-15-35(30-62-51)27-54-21-22-56-38(29-54)31-61-48-26-42-34(5)57(28-36(42)24-46(48)56)45-13-14-49(58)53-50(45)59;1-2-3(4)5/h8-12,24-26,32-33,35,38,45,52H,1,5,13-23,27-31H2,2-4,6-7H3,(H,53,58,59);3H,2H2,1H3/t33-,35?,38?,45?;/m0./s1
InChIKeyYOHQCKJNOPBLCV-AOPANCKQSA-N
MW923.20 g/mol
LogP9.33
Rot. Bonds12

About 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170728010) has the molecular formula C54H72F2N6O5 and a molecular weight of 923.20 g/mol. Its IUPAC name is 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
PubChem CID170728010
Molecular FormulaC54H72F2N6O5
Molecular Weight923.20 g/mol
Exact Mass922.55
IUPAC Name1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC=Cc1c(NC)ccc([C@H](C)c2ccc(N3CCC4(CCC(CN5CCN6c7cc8c(cc7OCC6C5)C(=C)N(C5CCC(=O)NC5=O)C8)CO4)CC3)cc2OC)c1CC(C)C.CCC(F)F
InChIInChI=1S/C51H66N6O5.C3H6F2/c1-8-39-43(23-32(2)3)40(11-12-44(39)52-6)33(4)41-10-9-37(25-47(41)60-7)55-19-17-51(18-20-55)16-15-35(30-62-51)27-54-21-22-56-38(29-54)31-61-48-26-42-34(5)57(28-36(42)24-46(48)56)45-13-14-49(58)53-50(45)59;1-2-3(4)5/h8-12,24-26,32-33,35,38,45,52H,1,5,13-23,27-31H2,2-4,6-7H3,(H,53,58,59);3H,2H2,1H3/t33-,35?,38?,45?;/m0./s1
InChIKeyYOHQCKJNOPBLCV-AOPANCKQSA-N
XLogP9.33
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.20
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170729956
3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]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]piperidine-2,6-dione
CID 170727721
[5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727529
tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 170727170
3-(5-methyl-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl)piperidine-2,6-dione
CID 170728983
3-[(7S)-5-[(4,4-diethylcyclohexyl)methyl]-9-methyl-13-methylidene-2,5,9,14-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione;(1S)-5-ethenyl-N,3-dimethyl-1-(5-methyl-2-pyridinyl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 170728266
(3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170727232
3-[(7S)-5-[[2-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170727500
(3R)-3-[(7S)-5-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-3-methoxyphenyl]piperidin-4-yl]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]piperidine-2,6-dione
CID 170728457
(3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170729416
(3S)-3-[6-[4-[[1-[4-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155172407
(3S)-3-[6-[4-[[1-[4-[(3S)-3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155196669

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The IUPAC name of 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170728010) is 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.
What is the SMILES notation for 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The canonical SMILES for 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is C=Cc1c(NC)ccc([C@H](C)c2ccc(N3CCC4(CCC(CN5CCN6c7cc8c(cc7OCC6C5)C(=C)N(C5CCC(=O)NC5=O)C8)CO4)CC3)cc2OC)c1CC(C)C.CCC(F)F.
What is the InChIKey of 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The InChIKey is YOHQCKJNOPBLCV-AOPANCKQSA-N. The full InChI is InChI=1S/C51H66N6O5.C3H6F2/c1-8-39-43(23-32(2)3)40(11-12-44(39)52-6)33(4)41-10-9-37(25-47(41)60-7)55-19-17-51(18-20-55)16-15-35(30-62-51)27-54-21-22-56-38(29-54)31-61-48-26-42-34(5)57(28-36(42)24-46(48)56)45-13-14-49(58)53-50(45)59;1-2-3(4)5/h8-12,24-26,32-33,35,38,45,52H,1,5,13-23,27-31H2,2-4,6-7H3,(H,53,58,59);3H,2H2,1H3/t33-,35?,38?,45?;/m0./s1.
What are the key properties of 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 923.20 g/mol, XLogP of 9.33, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;3-[5-[[9-[4-[(1S)-1-[3-ethenyl-4-(methylamino)-2-(2-methylpropyl)phenyl]ethyl]-3-methoxyphenyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-13-methylidene-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).