1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

C27H33FN4O2 — CID 24956638

IUPAC1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)Oc1cccc(CN2CCC3(CC2)C(N2CCCC2)=NC(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C27H33FN4O2/c1-20(2)34-24-10-5-7-21(17-24)19-30-15-11-27(12-16-30)25(31-13-3-4-14-31)29-26(33)32(27)23-9-6-8-22(28)18-23/h5-10,17-18,20H,3-4,11-16,19H2,1-2H3
InChIKeyFHTLBEBLWTUXDN-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.08
Rot. Bonds5

About 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 24956638) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID24956638
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)Oc1cccc(CN2CCC3(CC2)C(N2CCCC2)=NC(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C27H33FN4O2/c1-20(2)34-24-10-5-7-21(17-24)19-30-15-11-27(12-16-30)25(31-13-3-4-14-31)29-26(33)32(27)23-9-6-8-22(28)18-23/h5-10,17-18,20H,3-4,11-16,19H2,1-2H3
InChIKeyFHTLBEBLWTUXDN-UHFFFAOYSA-N
XLogP5.08
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
CID 70327411
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 24938029
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59590294
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143640116
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225
(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 59590287
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
N-[2-[1-(3-fluorophenyl)-7-methyl-2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl]benzamide
CID 24938276
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (CID 24956638) is 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is CC(C)Oc1cccc(CN2CCC3(CC2)C(N2CCCC2)=NC(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is FHTLBEBLWTUXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-20(2)34-24-10-5-7-21(17-24)19-30-15-11-27(12-16-30)25(31-13-3-4-14-31)29-26(33)32(27)23-9-6-8-22(28)18-23/h5-10,17-18,20H,3-4,11-16,19H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 464.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 24956638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).