4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile

C25H20BrF3N4O3 — CID 178085005

IUPAC4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile
SMILESC[C@H]1C[C@@]2(CCN1c1cc(Br)cc(F)c1C#N)N=C(c1ccc3c(c1C1CC1)OC(F)(F)O3)NC2=O
InChIInChI=1S/C25H20BrF3N4O3/c1-12-10-24(6-7-33(12)18-9-14(26)8-17(27)16(18)11-30)23(34)31-22(32-24)15-4-5-19-21(20(15)13-2-3-13)36-25(28,29)35-19/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H,31,32,34)/t12-,24+/m0/s1
InChIKeyYZXLVEWTMWDMJZ-FNODVLLQSA-N
MW561.36 g/mol
LogP4.96
Rot. Bonds3

About 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile

4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile (PubChem CID 178085005) has the molecular formula C25H20BrF3N4O3 and a molecular weight of 561.36 g/mol. Its IUPAC name is 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile
PubChem CID178085005
Molecular FormulaC25H20BrF3N4O3
Molecular Weight561.36 g/mol
Exact Mass560.07
IUPAC Name4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile
SMILESC[C@H]1C[C@@]2(CCN1c1cc(Br)cc(F)c1C#N)N=C(c1ccc3c(c1C1CC1)OC(F)(F)O3)NC2=O
InChIInChI=1S/C25H20BrF3N4O3/c1-12-10-24(6-7-33(12)18-9-14(26)8-17(27)16(18)11-30)23(34)31-22(32-24)15-4-5-19-21(20(15)13-2-3-13)36-25(28,29)35-19/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H,31,32,34)/t12-,24+/m0/s1
InChIKeyYZXLVEWTMWDMJZ-FNODVLLQSA-N
XLogP4.96
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
The IUPAC name of 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile (CID 178085005) is 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
The canonical SMILES for 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile is C[C@H]1C[C@@]2(CCN1c1cc(Br)cc(F)c1C#N)N=C(c1ccc3c(c1C1CC1)OC(F)(F)O3)NC2=O.
What is the InChIKey of 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
The InChIKey is YZXLVEWTMWDMJZ-FNODVLLQSA-N. The full InChI is InChI=1S/C25H20BrF3N4O3/c1-12-10-24(6-7-33(12)18-9-14(26)8-17(27)16(18)11-30)23(34)31-22(32-24)15-4-5-19-21(20(15)13-2-3-13)36-25(28,29)35-19/h4-5,8-9,12-13H,2-3,6-7,10H2,1H3,(H,31,32,34)/t12-,24+/m0/s1.
What are the key properties of 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile?
4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile has a molecular weight of 561.36 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5R,7S)-2-(4-cyclopropyl-2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 178085005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).