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

C28H33FN4O3 — CID 143640116

IUPAC1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)Oc1cccc(CN2CCC3(CC2)C(=O)NC(=O)N3c2cc(F)ccc2C#CCN(C)C)c1
InChIInChI=1S/C28H33FN4O3/c1-20(2)36-24-9-5-7-21(17-24)19-32-15-12-28(13-16-32)26(34)30-27(35)33(28)25-18-23(29)11-10-22(25)8-6-14-31(3)4/h5,7,9-11,17-18,20H,12-16,19H2,1-4H3,(H,30,34,35)
InChIKeyHGRQHHLZQIUHFO-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.62
Rot. Bonds6

About 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

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 (PubChem CID 143640116) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID143640116
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)Oc1cccc(CN2CCC3(CC2)C(=O)NC(=O)N3c2cc(F)ccc2C#CCN(C)C)c1
InChIInChI=1S/C28H33FN4O3/c1-20(2)36-24-9-5-7-21(17-24)19-32-15-12-28(13-16-32)26(34)30-27(35)33(28)25-18-23(29)11-10-22(25)8-6-14-31(3)4/h5,7,9-11,17-18,20H,12-16,19H2,1-4H3,(H,30,34,35)
InChIKeyHGRQHHLZQIUHFO-UHFFFAOYSA-N
XLogP3.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid
CID 171932757
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
4-N'-(3-fluorophenyl)-1-[(3-propan-2-yloxyphenyl)methyl]piperidine-4,4-diamine
CID 70327411
4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 68658951
4-(2-bromo-5-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-2,8-diaza-5-azoniaspiro[4.5]decane-1,3-dione
CID 87616999
3,3-dimethyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 120774958
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
2-methoxy-1-[9-[(3-propan-2-yloxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 56903739
1-(2,6-difluorophenyl)sulfonyl-4-[(3-propan-2-yloxyphenyl)methyl]piperazine
CID 55831490
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
1-[(4-fluorophenyl)methyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 45021320
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cccc(CN2CCC3(CC2)C(=O)NC(=O)N3c2cc(F)ccc2C#CCN(C)C)c1.
What is the InChIKey of 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?
The InChIKey is HGRQHHLZQIUHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-20(2)36-24-9-5-7-21(17-24)19-32-15-12-28(13-16-32)26(34)30-27(35)33(28)25-18-23(29)11-10-22(25)8-6-14-31(3)4/h5,7,9-11,17-18,20H,12-16,19H2,1-4H3,(H,30,34,35).
What are the key properties of 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?
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 has a molecular weight of 492.60 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143640116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).