10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H30FN3O — CID 91940226

IUPAC10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(CC=Cc1ccc(F)cc1)CCN2C
InChIInChI=1S/C21H30FN3O/c1-3-25-14-12-21(11-10-20(25)26)17-24(16-15-23(21)2)13-4-5-18-6-8-19(22)9-7-18/h4-9H,3,10-17H2,1-2H3
InChIKeyVYICFIDTXYJQMF-UHFFFAOYSA-N
MW359.49 g/mol
LogP2.86
Rot. Bonds4

About 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 91940226) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID91940226
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(CC=Cc1ccc(F)cc1)CCN2C
InChIInChI=1S/C21H30FN3O/c1-3-25-14-12-21(11-10-20(25)26)17-24(16-15-23(21)2)13-4-5-18-6-8-19(22)9-7-18/h4-9H,3,10-17H2,1-2H3
InChIKeyVYICFIDTXYJQMF-UHFFFAOYSA-N
XLogP2.86
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-10-(2-hydroxyethyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97143656
(6R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97154134
(6S)-4-[2-(4-chlorophenoxy)ethyl]-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97123989
(6R)-10-ethyl-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97194524
(6S)-N-(4-fluorophenyl)-1-methyl-9-oxo-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97112919
(6S)-10-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97155674
(9aS)-2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95135254
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 50973037
(6S)-10-ethyl-1-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97136768
(6S)-N-(3,4-difluorophenyl)-10-ethyl-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecane-4-carboxamide
CID 97191054
(6R)-10-ethyl-1-methyl-4-(3-phenylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97152905
2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
CID 97140555

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 91940226) is 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CCC2(CCC1=O)CN(CC=Cc1ccc(F)cc1)CCN2C.
What is the InChIKey of 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is VYICFIDTXYJQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O/c1-3-25-14-12-21(11-10-20(25)26)17-24(16-15-23(21)2)13-4-5-18-6-8-19(22)9-7-18/h4-9H,3,10-17H2,1-2H3.
What are the key properties of 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 359.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 91940226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).