4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile

C25H26BrN3O2 — CID 138707130

IUPAC4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile
SMILESCCCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C25H26BrN3O2/c1-2-3-4-23-28-25(11-13-31-14-12-25)24(30)29(23)17-18-5-7-19(8-6-18)22-15-21(26)10-9-20(22)16-27/h5-10,15H,2-4,11-14,17H2,1H3
InChIKeyHDVWGIAIKXDPTE-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.47
Rot. Bonds6

About 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile

4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile (PubChem CID 138707130) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile
PubChem CID138707130
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile
SMILESCCCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2cc(Br)ccc2C#N)cc1
InChIInChI=1S/C25H26BrN3O2/c1-2-3-4-23-28-25(11-13-31-14-12-25)24(30)29(23)17-18-5-7-19(8-6-18)22-15-21(26)10-9-20(22)16-27/h5-10,15H,2-4,11-14,17H2,1H3
InChIKeyHDVWGIAIKXDPTE-UHFFFAOYSA-N
XLogP5.47
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
ethyl 2-[4-bromo-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138125
3-[(4-bromo-3-methylphenyl)methyl]-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 71131058
2-butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]acetonitrile
CID 59138247
2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile
CID 145432432
3-[[4-[5-(2-methylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
CID 167614228
2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142933033
ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138099
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
2-butyl-3-[[4-[3-hydroxy-4-(2-methylpropyl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 59138228
3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
CID 167634090

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile (CID 138707130) is 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile is CCCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2cc(Br)ccc2C#N)cc1.
What is the InChIKey of 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is HDVWGIAIKXDPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-2-3-4-23-28-25(11-13-31-14-12-25)24(30)29(23)17-18-5-7-19(8-6-18)22-15-21(26)10-9-20(22)16-27/h5-10,15H,2-4,11-14,17H2,1H3.
What are the key properties of 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile?
4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 480.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-[(2-butyl-4-oxo-8-oxa-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 138707130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).