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1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one

C27H34FN5O3 — CID 155922173

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CCN(C2COC2)CC3)c1
InChIInChI=1S/C27H34FN5O3/c1-35-25-11-19(10-22(28)12-25)15-33-26(34)32(23-4-2-20(3-5-23)21-13-29-30-14-21)18-27(33)6-8-31(9-7-27)24-16-36-17-24/h2-5,10-12,21,24,29-30H,6-9,13-18H2,1H3
InChIKeyVPYJUHSGXRVLTL-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.70
Rot. Bonds6

About 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922173) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922173
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CCN(C2COC2)CC3)c1
InChIInChI=1S/C27H34FN5O3/c1-35-25-11-19(10-22(28)12-25)15-33-26(34)32(23-4-2-20(3-5-23)21-13-29-30-14-21)18-27(33)6-8-31(9-7-27)24-16-36-17-24/h2-5,10-12,21,24,29-30H,6-9,13-18H2,1H3
InChIKeyVPYJUHSGXRVLTL-UHFFFAOYSA-N
XLogP2.70
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922173) is 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cc(F)cc(CN2C(=O)N(c3ccc(C4CNNC4)cc3)CC23CCN(C2COC2)CC3)c1.
What is the InChIKey of 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is VPYJUHSGXRVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-35-25-11-19(10-22(28)12-25)15-33-26(34)32(23-4-2-20(3-5-23)21-13-29-30-14-21)18-27(33)6-8-31(9-7-27)24-16-36-17-24/h2-5,10-12,21,24,29-30H,6-9,13-18H2,1H3.
What are the key properties of 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 495.60 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(oxetan-3-yl)-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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