2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one

C29H38FN3O3 — CID 89013250

IUPAC2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESC=C(N)CCN1CC2(CCN(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)CC2)CC1=O
InChIInChI=1S/C29H38FN3O3/c1-4-35-25-16-22(17-26(36-5-2)28(25)23-6-8-24(30)9-7-23)19-32-14-11-29(12-15-32)18-27(34)33(20-29)13-10-21(3)31/h6-9,16-17H,3-5,10-15,18-20,31H2,1-2H3
InChIKeyUEAQOPLYKQTAMF-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.97
Rot. Bonds10

About 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 89013250) has the molecular formula C29H38FN3O3 and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID89013250
Molecular FormulaC29H38FN3O3
Molecular Weight495.64 g/mol
Exact Mass495.29
IUPAC Name2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESC=C(N)CCN1CC2(CCN(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)CC2)CC1=O
InChIInChI=1S/C29H38FN3O3/c1-4-35-25-16-22(17-26(36-5-2)28(25)23-6-8-24(30)9-7-23)19-32-14-11-29(12-15-32)18-27(34)33(20-29)13-10-21(3)31/h6-9,16-17H,3-5,10-15,18-20,31H2,1-2H3
InChIKeyUEAQOPLYKQTAMF-UHFFFAOYSA-N
XLogP4.97
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 89013250) is 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one is C=C(N)CCN1CC2(CCN(Cc3cc(OCC)c(-c4ccc(F)cc4)c(OCC)c3)CC2)CC1=O.
What is the InChIKey of 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is UEAQOPLYKQTAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O3/c1-4-35-25-16-22(17-26(36-5-2)28(25)23-6-8-24(30)9-7-23)19-32-14-11-29(12-15-32)18-27(34)33(20-29)13-10-21(3)31/h6-9,16-17H,3-5,10-15,18-20,31H2,1-2H3.
What are the key properties of 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 495.64 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 89013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).