3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H26ClFN4O3S — CID 162744934

IUPAC3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6c(F)cn(C[C@H]7CNCCO7)c56)c4s3)C(=O)C21
InChIInChI=1S/C28H26ClFN4O3S/c1-28(2)22-23(28)27(36)34(26(22)35)12-16-9-21-25(38-16)17(3-4-32-21)18-7-14(29)8-19-20(30)13-33(24(18)19)11-15-10-31-5-6-37-15/h3-4,7-9,13,15,22-23,31H,5-6,10-12H2,1-2H3/t15-,22?,23?/m1/s1
InChIKeyUWUJFLKKUBTSMZ-CGDGTSQQSA-N
MW553.06 g/mol
LogP4.84
Rot. Bonds5

About 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 162744934) has the molecular formula C28H26ClFN4O3S and a molecular weight of 553.06 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID162744934
Molecular FormulaC28H26ClFN4O3S
Molecular Weight553.06 g/mol
Exact Mass552.14
IUPAC Name3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6c(F)cn(C[C@H]7CNCCO7)c56)c4s3)C(=O)C21
InChIInChI=1S/C28H26ClFN4O3S/c1-28(2)22-23(28)27(36)34(26(22)35)12-16-9-21-25(38-16)17(3-4-32-21)18-7-14(29)8-19-20(30)13-33(24(18)19)11-15-10-31-5-6-37-15/h3-4,7-9,13,15,22-23,31H,5-6,10-12H2,1-2H3/t15-,22?,23?/m1/s1
InChIKeyUWUJFLKKUBTSMZ-CGDGTSQQSA-N
XLogP4.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 162744934) is 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6c(F)cn(C[C@H]7CNCCO7)c56)c4s3)C(=O)C21.
What is the InChIKey of 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is UWUJFLKKUBTSMZ-CGDGTSQQSA-N. The full InChI is InChI=1S/C28H26ClFN4O3S/c1-28(2)22-23(28)27(36)34(26(22)35)12-16-9-21-25(38-16)17(3-4-32-21)18-7-14(29)8-19-20(30)13-33(24(18)19)11-15-10-31-5-6-37-15/h3-4,7-9,13,15,22-23,31H,5-6,10-12H2,1-2H3/t15-,22?,23?/m1/s1.
What are the key properties of 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 553.06 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-fluoro-1-[[(2R)-morpholin-2-yl]methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 162744934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).